tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate

C163H256N24O42 — CID 167623340

IUPACtert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate
SMILESCC(C)C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc2)C(C)C)C(=O)CCCO)C1=O.CC(C)CC(=O)CCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)OC(=O)OCc1ccc(CC(=O)[C@H](CCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.CC(C)[C@H](CC(=O)CCOCCn1cc(C(C)(C)C)nn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C47H73N7O13.C41H66N8O9.C40H65N5O10.C35H52N4O10/c1-29(2)34(25-33(56)18-19-37(38(57)13-11-23-55)50-40(59)27-54-41(60)26-35(30(3)4)43(54)62)42(61)51-36(12-10-20-49-44(48)63)39(58)24-31-14-16-32(17-15-31)28-66-45(64)52(8)21-22-53(9)46(65)67-47(5,6)7;1-28(2)32(25-31(50)17-22-56-23-21-49-26-35(45-46-49)40(3,4)5)36(52)44-33(12-11-18-43-37(42)53)34(51)24-29-13-15-30(16-14-29)27-57-38(54)47(9)19-20-48(10)39(55)58-41(6,7)8;1-27(2)23-31(46)16-21-53-22-17-32(47)25-33(28(3)4)36(49)43-34(11-10-18-42-37(41)50)35(48)24-29-12-14-30(15-13-29)26-54-38(51)44(8)19-20-45(9)39(52)55-40(5,6)7;1-21(2)27(18-26(40)12-15-47-16-14-39-31(42)19-28(22(3)4)33(39)44)32(43)38-29(11-13-37-34(36)45)30(41)17-24-7-9-25(10-8-24)20-48-35(46)49-23(5)6/h14-17,29-30,34-37,55H,10-13,18-28H2,1-9H3,(H,50,59)(H,51,61)(H3,48,49,63);13-16,26,28,32-33H,11-12,17-25,27H2,1-10H3,(H,44,52)(H3,42,43,53);12-15,27-28,33-34H,10-11,16-26H2,1-9H3,(H,43,49)(H3,41,42,50);7-10,21-23,27-29H,11-20H2,1-6H3,(H,38,43)(H3,36,37,45)/t34-,35?,36-,37-;32-,33-;33-,34-;27-,28?,29-/m0000/s1
InChIKeyMTBVMTPGIJWIQZ-QYTWTLRHSA-N
MW3223.97 g/mol
LogP15.31
Rot. Bonds97

About tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate

tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate (PubChem CID 167623340) has the molecular formula C163H256N24O42 and a molecular weight of 3223.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate
PubChem CID167623340
Molecular FormulaC163H256N24O42
Molecular Weight3223.97 g/mol
Exact Mass3221.86
IUPAC Nametert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate
SMILESCC(C)C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc2)C(C)C)C(=O)CCCO)C1=O.CC(C)CC(=O)CCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)OC(=O)OCc1ccc(CC(=O)[C@H](CCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.CC(C)[C@H](CC(=O)CCOCCn1cc(C(C)(C)C)nn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C47H73N7O13.C41H66N8O9.C40H65N5O10.C35H52N4O10/c1-29(2)34(25-33(56)18-19-37(38(57)13-11-23-55)50-40(59)27-54-41(60)26-35(30(3)4)43(54)62)42(61)51-36(12-10-20-49-44(48)63)39(58)24-31-14-16-32(17-15-31)28-66-45(64)52(8)21-22-53(9)46(65)67-47(5,6)7;1-28(2)32(25-31(50)17-22-56-23-21-49-26-35(45-46-49)40(3,4)5)36(52)44-33(12-11-18-43-37(42)53)34(51)24-29-13-15-30(16-14-29)27-57-38(54)47(9)19-20-48(10)39(55)58-41(6,7)8;1-27(2)23-31(46)16-21-53-22-17-32(47)25-33(28(3)4)36(49)43-34(11-10-18-42-37(41)50)35(48)24-29-12-14-30(15-13-29)26-54-38(51)44(8)19-20-45(9)39(52)55-40(5,6)7;1-21(2)27(18-26(40)12-15-47-16-14-39-31(42)19-28(22(3)4)33(39)44)32(43)38-29(11-13-37-34(36)45)30(41)17-24-7-9-25(10-8-24)20-48-35(46)49-23(5)6/h14-17,29-30,34-37,55H,10-13,18-28H2,1-9H3,(H,50,59)(H,51,61)(H3,48,49,63);13-16,26,28,32-33H,11-12,17-25,27H2,1-10H3,(H,44,52)(H3,42,43,53);12-15,27-28,33-34H,10-11,16-26H2,1-9H3,(H,43,49)(H3,41,42,50);7-10,21-23,27-29H,11-20H2,1-6H3,(H,38,43)(H3,36,37,45)/t34-,35?,36-,37-;32-,33-;33-,34-;27-,28?,29-/m0000/s1
InChIKeyMTBVMTPGIJWIQZ-QYTWTLRHSA-N
XLogP15.31
TPSA902.84 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds97
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003223.97
LogP ≤ 515.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 160596066
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 161412916
(2-oxochromen-7-yl) N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[2-[[4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoyl]amino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 167689525
[4-[(3S)-3-[[(2S)-9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-5-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158755862
bis((2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-3-methyl-2-[3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide);(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161038583
[4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate
CID 178093742
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide
CID 157219216
[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[2-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 166890295
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate
CID 178159559
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate
CID 178159552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate?
The IUPAC name of tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate (CID 167623340) is tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate?
The canonical SMILES for tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate is CC(C)C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc2)C(C)C)C(=O)CCCO)C1=O.CC(C)CC(=O)CCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)OC(=O)OCc1ccc(CC(=O)[C@H](CCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.CC(C)[C@H](CC(=O)CCOCCn1cc(C(C)(C)C)nn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate?
The InChIKey is MTBVMTPGIJWIQZ-QYTWTLRHSA-N. The full InChI is InChI=1S/C47H73N7O13.C41H66N8O9.C40H65N5O10.C35H52N4O10/c1-29(2)34(25-33(56)18-19-37(38(57)13-11-23-55)50-40(59)27-54-41(60)26-35(30(3)4)43(54)62)42(61)51-36(12-10-20-49-44(48)63)39(58)24-31-14-16-32(17-15-31)28-66-45(64)52(8)21-22-53(9)46(65)67-47(5,6)7;1-28(2)32(25-31(50)17-22-56-23-21-49-26-35(45-46-49)40(3,4)5)36(52)44-33(12-11-18-43-37(42)53)34(51)24-29-13-15-30(16-14-29)27-57-38(54)47(9)19-20-48(10)39(55)58-41(6,7)8;1-27(2)23-31(46)16-21-53-22-17-32(47)25-33(28(3)4)36(49)43-34(11-10-18-42-37(41)50)35(48)24-29-12-14-30(15-13-29)26-54-38(51)44(8)19-20-45(9)39(52)55-40(5,6)7;1-21(2)27(18-26(40)12-15-47-16-14-39-31(42)19-28(22(3)4)33(39)44)32(43)38-29(11-13-37-34(36)45)30(41)17-24-7-9-25(10-8-24)20-48-35(46)49-23(5)6/h14-17,29-30,34-37,55H,10-13,18-28H2,1-9H3,(H,50,59)(H,51,61)(H3,48,49,63);13-16,26,28,32-33H,11-12,17-25,27H2,1-10H3,(H,44,52)(H3,42,43,53);12-15,27-28,33-34H,10-11,16-26H2,1-9H3,(H,43,49)(H3,41,42,50);7-10,21-23,27-29H,11-20H2,1-6H3,(H,38,43)(H3,36,37,45)/t34-,35?,36-,37-;32-,33-;33-,34-;27-,28?,29-/m0000/s1.
What are the key properties of tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate?
tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate has a molecular weight of 3223.97 g/mol, XLogP of 15.31, 97 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(3S)-3-[[(2S)-6-[2-(4-tert-butyltriazol-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S,7S)-7-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-11-hydroxy-4,8-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-(5-methyl-3-oxohexoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[4-[(3S)-5-(carbamoylamino)-3-[[(2S)-6-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxopentyl]phenyl]methyl propan-2-yl carbonate is sourced from PubChem (CID 167623340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).