(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
C150H192F3N29O29S6 — CID 161466969
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CC/C(N)=N\CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C58H73N11O9S2.C46H58F3N9O10S2.C46H61N9O10S2/c1-5-52(59)62-25-14-21-46(68-58(77)78-32-44-42-18-8-6-16-40(42)41-17-7-9-19-43(41)44)50(72)29-37(27-39-31-60-34-63-39)54(74)65-45(20-11-13-26-69(3)4)49(71)28-36(15-10-12-24-61-35(2)70)53(73)64-38-22-23-47-51(30-38)80-56(66-47)55-67-48(33-79-55)57(75)76;1-57(2)21-9-7-14-30(53-39(62)34-15-10-22-58(34)42(63)32(18-19-37(50)60)56-45(67)68-25-27-11-4-3-5-12-27)35(59)23-28(13-6-8-20-51-44(66)46(47,48)49)38(61)52-29-16-17-31-36(24-29)70-41(54-31)40-55-33(26-69-40)43(64)65;1-28(56)48-21-9-7-14-30(40(59)49-31-17-18-33-38(25-31)67-43(51-33)42-52-35(27-66-42)45(62)63)24-37(57)32(15-8-10-22-54(2)3)50-41(60)36-16-11-23-55(36)44(61)34(19-20-39(47)58)53-46(64)65-26-29-12-5-4-6-13-29/h6-9,16-19,22-23,30-31,34,36-37,44-46,48H,5,10-15,20-21,24-29,32-33H2,1-4H3,(H2,59,62)(H,60,63)(H,61,70)(H,64,73)(H,65,74)(H,68,77)(H,75,76);3-5,11-12,16-17,24,28,30,32-34H,6-10,13-15,18-23,25-26H2,1-2H3,(H2,50,60)(H,51,66)(H,52,61)(H,53,62)(H,56,67)(H,64,65);4-6,12-13,17-18,25,30,32,34-36H,7-11,14-16,19-24,26-27H2,1-3H3,(H2,47,58)(H,48,56)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t36-,37-,45+,46+,48-;28-,30+,32+,33-,34+;30-,32+,34+,35-,36+/m111/s1
InChIKeyWCOISCVJKXEJMO-XFJCMICXSA-N
MW3114.76 g/mol
LogP15.48
Rot. Bonds84
About (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 161466969) has the molecular formula C150H192F3N29O29S6 and a molecular weight of 3114.76 g/mol. Its IUPAC name is (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
|---|---|
| PubChem CID | 161466969 |
| Molecular Formula | C150H192F3N29O29S6 |
| Molecular Weight | 3114.76 g/mol |
| Exact Mass | 3112.27 |
| IUPAC Name | (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| SMILES | CC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CC/C(N)=N\CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1 |
| InChI | InChI=1S/C58H73N11O9S2.C46H58F3N9O10S2.C46H61N9O10S2/c1-5-52(59)62-25-14-21-46(68-58(77)78-32-44-42-18-8-6-16-40(42)41-17-7-9-19-43(41)44)50(72)29-37(27-39-31-60-34-63-39)54(74)65-45(20-11-13-26-69(3)4)49(71)28-36(15-10-12-24-61-35(2)70)53(73)64-38-22-23-47-51(30-38)80-56(66-47)55-67-48(33-79-55)57(75)76;1-57(2)21-9-7-14-30(53-39(62)34-15-10-22-58(34)42(63)32(18-19-37(50)60)56-45(67)68-25-27-11-4-3-5-12-27)35(59)23-28(13-6-8-20-51-44(66)46(47,48)49)38(61)52-29-16-17-31-36(24-29)70-41(54-31)40-55-33(26-69-40)43(64)65;1-28(56)48-21-9-7-14-30(40(59)49-31-17-18-33-38(25-31)67-43(51-33)42-52-35(27-66-42)45(62)63)24-37(57)32(15-8-10-22-54(2)3)50-41(60)36-16-11-23-55(36)44(61)34(19-20-39(47)58)53-46(64)65-26-29-12-5-4-6-13-29/h6-9,16-19,22-23,30-31,34,36-37,44-46,48H,5,10-15,20-21,24-29,32-33H2,1-4H3,(H2,59,62)(H,60,63)(H,61,70)(H,64,73)(H,65,74)(H,68,77)(H,75,76);3-5,11-12,16-17,24,28,30,32-34H,6-10,13-15,18-23,25-26H2,1-2H3,(H2,50,60)(H,51,66)(H,52,61)(H,53,62)(H,56,67)(H,64,65);4-6,12-13,17-18,25,30,32,34-36H,7-11,14-16,19-24,26-27H2,1-3H3,(H2,47,58)(H,48,56)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t36-,37-,45+,46+,48-;28-,30+,32+,33-,34+;30-,32+,34+,35-,36+/m111/s1 |
| InChIKey | WCOISCVJKXEJMO-XFJCMICXSA-N |
| XLogP | 15.48 |
| TPSA | 836.40 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 84 |
| Heavy Atoms | 217 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3114.76 |
| LogP ≤ 5 | 15.48 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 43 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 161466969) is (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)NCCCC[C@H](CC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CC/C(N)=N\CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.CN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is WCOISCVJKXEJMO-XFJCMICXSA-N. The full InChI is InChI=1S/C58H73N11O9S2.C46H58F3N9O10S2.C46H61N9O10S2/c1-5-52(59)62-25-14-21-46(68-58(77)78-32-44-42-18-8-6-16-40(42)41-17-7-9-19-43(41)44)50(72)29-37(27-39-31-60-34-63-39)54(74)65-45(20-11-13-26-69(3)4)49(71)28-36(15-10-12-24-61-35(2)70)53(73)64-38-22-23-47-51(30-38)80-56(66-47)55-67-48(33-79-55)57(75)76;1-57(2)21-9-7-14-30(53-39(62)34-15-10-22-58(34)42(63)32(18-19-37(50)60)56-45(67)68-25-27-11-4-3-5-12-27)35(59)23-28(13-6-8-20-51-44(66)46(47,48)49)38(61)52-29-16-17-31-36(24-29)70-41(54-31)40-55-33(26-69-40)43(64)65;1-28(56)48-21-9-7-14-30(40(59)49-31-17-18-33-38(25-31)67-43(51-33)42-52-35(27-66-42)45(62)63)24-37(57)32(15-8-10-22-54(2)3)50-41(60)36-16-11-23-55(36)44(61)34(19-20-39(47)58)53-46(64)65-26-29-12-5-4-6-13-29/h6-9,16-19,22-23,30-31,34,36-37,44-46,48H,5,10-15,20-21,24-29,32-33H2,1-4H3,(H2,59,62)(H,60,63)(H,61,70)(H,64,73)(H,65,74)(H,68,77)(H,75,76);3-5,11-12,16-17,24,28,30,32-34H,6-10,13-15,18-23,25-26H2,1-2H3,(H2,50,60)(H,51,66)(H,52,61)(H,53,62)(H,56,67)(H,64,65);4-6,12-13,17-18,25,30,32,34-36H,7-11,14-16,19-24,26-27H2,1-3H3,(H2,47,58)(H,48,56)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t36-,37-,45+,46+,48-;28-,30+,32+,33-,34+;30-,32+,34+,35-,36+/m111/s1.
What are the key properties of (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 3114.76 g/mol, XLogP of 15.48, 84 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-2-(4-acetamidobutyl)-5-[[(2R,5S)-8-(1-aminopropylideneamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-9-(dimethylamino)-4-oxononanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[[(2R,5S)-5-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-9-(dimethylamino)-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]butyl]nonanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161466969 — identifiers, structure, computed properties (public domain)
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