(2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C95H134Cl2N20O18S4 — CID 159655179

About (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 159655179) has the molecular formula C95H134Cl2N20O18S4 and a molecular weight of 2043.41 g/mol. Its IUPAC name is (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 159655179
• Molecular Formula: C95H134Cl2N20O18S4
• Molecular Weight: 2043.41 g/mol
• Exact Mass: 2040.84
• IUPAC Name: (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=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.CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)C1
• InChI: InChI=1S/C48H67ClN10O9S2.C47H67ClN10O9S2/c1-4-53-43(64)35(12-8-19-54-48(51)52)55-45(66)38-13-9-20-59(38)47(68)32-25-39(61)36(26-40(50)62)56-46(67)41(28(2)3)58-44(65)37(23-29-10-6-5-7-11-29)57-42(63)31(22-30-14-16-33(49)17-15-30)24-34(60)18-21-69-70-27-32;1-4-52-42(63)34(9-5-17-53-47(50)51)54-44(65)37-10-6-18-58(37)46(67)29-15-20-68-21-16-32(59)23-30(22-28-11-13-31(48)14-12-28)41(62)56-36(25-33-8-7-19-69-33)43(64)57-40(27(2)3)45(66)55-35(26-39(49)61)38(60)24-29/h5-7,10-11,14-17,28,31-32,35-38,41H,4,8-9,12-13,18-27H2,1-3H3,(H2,50,62)(H,53,64)(H,55,66)(H,56,67)(H,57,63)(H,58,65)(H4,51,52,54);7-8,11-14,19,27,29-30,34-37,40H,4-6,9-10,15-18,20-26H2,1-3H3,(H2,49,61)(H,52,63)(H,54,65)(H,55,66)(H,56,62)(H,57,64)(H4,50,51,53)/t31-,32+,35-,36+,37+,38+,41+;29-,30-,34-,35+,36+,37+,40+/m11/s1
• InChIKey: MSBSJCKZJWLYIN-SDFNBDJBSA-N
• XLogP: 3.23
• TPSA: 614.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.41
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 159655179) is (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=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.CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)C1.

What is the InChIKey of (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MSBSJCKZJWLYIN-SDFNBDJBSA-N. The full InChI is InChI=1S/C48H67ClN10O9S2.C47H67ClN10O9S2/c1-4-53-43(64)35(12-8-19-54-48(51)52)55-45(66)38-13-9-20-59(38)47(68)32-25-39(61)36(26-40(50)62)56-46(67)41(28(2)3)58-44(65)37(23-29-10-6-5-7-11-29)57-42(63)31(22-30-14-16-33(49)17-15-30)24-34(60)18-21-69-70-27-32;1-4-52-42(63)34(9-5-17-53-47(50)51)54-44(65)37-10-6-18-58(37)46(67)29-15-20-68-21-16-32(59)23-30(22-28-11-13-31(48)14-12-28)41(62)56-36(25-33-8-7-19-69-33)43(64)57-40(27(2)3)45(66)55-35(26-39(49)61)38(60)24-29/h5-7,10-11,14-17,28,31-32,35-38,41H,4,8-9,12-13,18-27H2,1-3H3,(H2,50,62)(H,53,64)(H,55,66)(H,56,67)(H,57,63)(H,58,65)(H4,51,52,54);7-8,11-14,19,27,29-30,34-37,40H,4-6,9-10,15-18,20-26H2,1-3H3,(H2,49,61)(H,52,63)(H,54,65)(H,55,66)(H,56,62)(H,57,64)(H4,50,51,53)/t31-,32+,35-,36+,37+,38+,41+;29-,30-,34-,35+,36+,37+,40+/m11/s1.

What are the key properties of (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 2043.41 g/mol, XLogP of 3.23, 32 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(2S)-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-8,11,14-triazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159655179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).