(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

C94H136ClN19O19S4 — CID 159189696

About (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 159189696) has the molecular formula C94H136ClN19O19S4 and a molecular weight of 1999.96 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 159189696
• Molecular Formula: C94H136ClN19O19S4
• Molecular Weight: 1999.96 g/mol
• Exact Mass: 1997.88
• IUPAC Name: (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)C1.CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCN=C(N)N)CC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C49H71ClN10O9S2.C45H65N9O10S2/c1-28(2)26-55-44(65)36(11-5-17-54-49(52)53)56-46(67)39-12-6-18-60(39)48(69)32-23-40(62)37(25-41(51)63)57-47(68)42(29(3)4)59-45(66)38(24-35-10-8-20-71-35)58-43(64)31(21-30-13-15-33(50)16-14-30)22-34(61)9-7-19-70-27-32;1-26(2)39-43(63)51-34(23-38(46)59)37(58)21-29(44(64)54-16-4-10-36(54)42(62)50-30(24-55)7-3-15-49-45(47)48)25-65-17-5-8-32(57)20-28(19-27-11-13-31(56)14-12-27)40(60)52-35(41(61)53-39)22-33-9-6-18-66-33/h8,10,13-16,20,28-29,31-32,36-39,42H,5-7,9,11-12,17-19,21-27H2,1-4H3,(H2,51,63)(H,55,65)(H,56,67)(H,57,68)(H,58,64)(H,59,66)(H4,52,53,54);6,9,11-14,18,26,28-30,34-36,39,55-56H,3-5,7-8,10,15-17,19-25H2,1-2H3,(H2,46,59)(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H4,47,48,49)/t31-,32+,36-,37+,38+,39+,42+;28-,29+,30-,34+,35+,36+,39+/m11/s1
• InChIKey: KNXVGJQIOHNJQT-GIFAUBERSA-N
• XLogP: 2.58
• TPSA: 626.24 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.96
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (CID 159189696) is (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)C1.CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCN=C(N)N)CC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KNXVGJQIOHNJQT-GIFAUBERSA-N. The full InChI is InChI=1S/C49H71ClN10O9S2.C45H65N9O10S2/c1-28(2)26-55-44(65)36(11-5-17-54-49(52)53)56-46(67)39-12-6-18-60(39)48(69)32-23-40(62)37(25-41(51)63)57-47(68)42(29(3)4)59-45(66)38(24-35-10-8-20-71-35)58-43(64)31(21-30-13-15-33(50)16-14-30)22-34(61)9-7-19-70-27-32;1-26(2)39-43(63)51-34(23-38(46)59)37(58)21-29(44(64)54-16-4-10-36(54)42(62)50-30(24-55)7-3-15-49-45(47)48)25-65-17-5-8-32(57)20-28(19-27-11-13-31(56)14-12-27)40(60)52-35(41(61)53-39)22-33-9-6-18-66-33/h8,10,13-16,20,28-29,31-32,36-39,42H,5-7,9,11-12,17-19,21-27H2,1-4H3,(H2,51,63)(H,55,65)(H,56,67)(H,57,68)(H,58,64)(H,59,66)(H4,52,53,54);6,9,11-14,18,26,28-30,34-36,39,55-56H,3-5,7-8,10,15-17,19-25H2,1-2H3,(H2,46,59)(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H4,47,48,49)/t31-,32+,36-,37+,38+,39+,42+;28-,29+,30-,34+,35+,36+,39+/m11/s1.

What are the key properties of (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1999.96 g/mol, XLogP of 2.58, 32 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(3R,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-7,10,13-triazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159189696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).