2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride

C155H264Cl2N19O27- — CID 157106239

IUPAC2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride
SMILESCC(C)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](C=O)C(C)C.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N(C)C(C)C)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)O)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)OC)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CNC(C)C.COC(=O)CNC[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)C.COC(=O)C[NH3+].[Cl-].[Cl-].[H][H]
InChIInChI=1S/C32H54N4O4.C31H52N4O6.C29H47N3O5.2C28H45N3O5.C4H11N.C3H7NO2.2ClH.H2/c1-13-26(32(9,10)25-17-15-14-16-18-25)30(39)33-29(22(4)5)31(40)35(12)27(21(2)3)19-36(24(8)37)20-28(38)34(11)23(6)7;1-20(2)23(18-32-19-24(36)40-12)34(10)28(38)25(21(3)4)33-27(37)26(35(11)29(39)41-30(5,6)7)31(8,9)22-16-14-13-15-17-22;1-11-23(29(7,8)22-15-13-12-14-16-22)27(35)30-26(20(4)5)28(36)31(9)24(19(2)3)17-32(21(6)33)18-25(34)37-10;1-18(2)21(17-32)30(10)25(34)22(19(3)4)29-24(33)23(31(11)26(35)36-27(5,6)7)28(8,9)20-15-13-12-14-16-20;1-10-22(28(7,8)21-14-12-11-13-15-21)26(35)29-25(19(4)5)27(36)30(9)23(18(2)3)16-31(20(6)32)17-24(33)34;1-4(2)5-3;1-6-3(5)2-4;;;/h14-18,21-23,26-27,29H,13,19-20H2,1-12H3,(H,33,39);13-17,20-21,23,25-26,32H,18-19H2,1-12H3,(H,33,37);12-16,19-20,23-24,26H,11,17-18H2,1-10H3,(H,30,35);12-19,21-23H,1-11H3,(H,29,33);11-15,18-19,22-23,25H,10,16-17H2,1-9H3,(H,29,35)(H,33,34);4-5H,1-3H3;2,4H2,1H3;3*1H/p-1/t26-,27-,29+;23-,25+,26-;23-,24-,26+;21-,22?,23-;22-,23-,25+;;;;;/m11111...../s1
InChIKeySMXLQVJNNVBKGK-RMQNMTJQSA-M
MW2896.83 g/mol
LogP12.39
Rot. Bonds65

About 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride

2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride (PubChem CID 157106239) has the molecular formula C155H264Cl2N19O27- and a molecular weight of 2896.83 g/mol. Its IUPAC name is 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride.

Molecular Properties

Compound Name2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride
PubChem CID157106239
Molecular FormulaC155H264Cl2N19O27-
Molecular Weight2896.83 g/mol
Exact Mass2893.93
IUPAC Name2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride
SMILESCC(C)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](C=O)C(C)C.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N(C)C(C)C)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)O)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)OC)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CNC(C)C.COC(=O)CNC[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)C.COC(=O)C[NH3+].[Cl-].[Cl-].[H][H]
InChIInChI=1S/C32H54N4O4.C31H52N4O6.C29H47N3O5.2C28H45N3O5.C4H11N.C3H7NO2.2ClH.H2/c1-13-26(32(9,10)25-17-15-14-16-18-25)30(39)33-29(22(4)5)31(40)35(12)27(21(2)3)19-36(24(8)37)20-28(38)34(11)23(6)7;1-20(2)23(18-32-19-24(36)40-12)34(10)28(38)25(21(3)4)33-27(37)26(35(11)29(39)41-30(5,6)7)31(8,9)22-16-14-13-15-17-22;1-11-23(29(7,8)22-15-13-12-14-16-22)27(35)30-26(20(4)5)28(36)31(9)24(19(2)3)17-32(21(6)33)18-25(34)37-10;1-18(2)21(17-32)30(10)25(34)22(19(3)4)29-24(33)23(31(11)26(35)36-27(5,6)7)28(8,9)20-15-13-12-14-16-20;1-10-22(28(7,8)21-14-12-11-13-15-21)26(35)29-25(19(4)5)27(36)30(9)23(18(2)3)16-31(20(6)32)17-24(33)34;1-4(2)5-3;1-6-3(5)2-4;;;/h14-18,21-23,26-27,29H,13,19-20H2,1-12H3,(H,33,39);13-17,20-21,23,25-26,32H,18-19H2,1-12H3,(H,33,37);12-16,19-20,23-24,26H,11,17-18H2,1-10H3,(H,30,35);12-19,21-23H,1-11H3,(H,29,33);11-15,18-19,22-23,25H,10,16-17H2,1-9H3,(H,29,35)(H,33,34);4-5H,1-3H3;2,4H2,1H3;3*1H/p-1/t26-,27-,29+;23-,25+,26-;23-,24-,26+;21-,22?,23-;22-,23-,25+;;;;;/m11111...../s1
InChIKeySMXLQVJNNVBKGK-RMQNMTJQSA-M
XLogP12.39
TPSA572.34 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds65
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.83
LogP ≤ 512.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58650227
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58649935
(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane
CID 157119081
(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11305984
(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide
CID 71109521
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367
(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 155038670
(2S)-N-[2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;2-methylpropane
CID 158389162
(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122442533
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride?
The IUPAC name of 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride (CID 157106239) is 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride.
What is the SMILES notation for 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride?
The canonical SMILES for 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride is CC(C)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](C=O)C(C)C.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)N(C)C(C)C)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)O)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN(CC(=O)OC)C(C)=O)C(C)C)C(C)C)C(C)(C)c1ccccc1.CNC(C)C.COC(=O)CNC[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)C.COC(=O)C[NH3+].[Cl-].[Cl-].[H][H].
What is the InChIKey of 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride?
The InChIKey is SMXLQVJNNVBKGK-RMQNMTJQSA-M. The full InChI is InChI=1S/C32H54N4O4.C31H52N4O6.C29H47N3O5.2C28H45N3O5.C4H11N.C3H7NO2.2ClH.H2/c1-13-26(32(9,10)25-17-15-14-16-18-25)30(39)33-29(22(4)5)31(40)35(12)27(21(2)3)19-36(24(8)37)20-28(38)34(11)23(6)7;1-20(2)23(18-32-19-24(36)40-12)34(10)28(38)25(21(3)4)33-27(37)26(35(11)29(39)41-30(5,6)7)31(8,9)22-16-14-13-15-17-22;1-11-23(29(7,8)22-15-13-12-14-16-22)27(35)30-26(20(4)5)28(36)31(9)24(19(2)3)17-32(21(6)33)18-25(34)37-10;1-18(2)21(17-32)30(10)25(34)22(19(3)4)29-24(33)23(31(11)26(35)36-27(5,6)7)28(8,9)20-15-13-12-14-16-20;1-10-22(28(7,8)21-14-12-11-13-15-21)26(35)29-25(19(4)5)27(36)30(9)23(18(2)3)16-31(20(6)32)17-24(33)34;1-4(2)5-3;1-6-3(5)2-4;;;/h14-18,21-23,26-27,29H,13,19-20H2,1-12H3,(H,33,39);13-17,20-21,23,25-26,32H,18-19H2,1-12H3,(H,33,37);12-16,19-20,23-24,26H,11,17-18H2,1-10H3,(H,30,35);12-19,21-23H,1-11H3,(H,29,33);11-15,18-19,22-23,25H,10,16-17H2,1-9H3,(H,29,35)(H,33,34);4-5H,1-3H3;2,4H2,1H3;3*1H/p-1/t26-,27-,29+;23-,25+,26-;23-,24-,26+;21-,22?,23-;22-,23-,25+;;;;;/m11111...../s1.
What are the key properties of 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride?
2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride has a molecular weight of 2896.83 g/mol, XLogP of 12.39, 65 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[acetyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide;tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate;(2-methoxy-2-oxoethyl)azanium;methyl 2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutyl]amino]acetate;methyl 2-[[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]amino]butyl]amino]acetate;N-methylpropan-2-amine;molecular hydrogen;dichloride is sourced from PubChem (CID 157106239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).