(2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C45H65ClN12O9S2 — CID 90468921

About (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90468921) has the molecular formula C45H65ClN12O9S2 and a molecular weight of 1017.68 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 90468921
• Molecular Formula: C45H65ClN12O9S2
• Molecular Weight: 1017.68 g/mol
• Exact Mass: 1016.41
• IUPAC Name: (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1NC(C)=O
• InChI: InChI=1S/C45H65ClN12O9S2/c1-25(2)37-42(65)51-26(3)43(66)58(56-27(4)59)35(44(67)57-19-7-12-34(57)41(64)53-31(38(61)49-5)11-6-18-50-45(47)48)24-68-20-9-13-36(60)52-32(22-28-14-16-29(46)17-15-28)39(62)54-33(40(63)55-37)23-30-10-8-21-69-30/h8,10,14-17,21,25-26,31-35,37H,6-7,9,11-13,18-20,22-24H2,1-5H3,(H,49,61)(H,51,65)(H,52,60)(H,53,64)(H,54,62)(H,55,63)(H,56,59)(H4,47,48,50)/t26-,31+,32-,33-,34-,35-,37+/m0/s1
• InChIKey: QEHQDRSHUXSGCU-NEPDJOKUSA-N
• XLogP: -0.15
• TPSA: 308.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.68
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 90468921) is (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1NC(C)=O.

What is the InChIKey of (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QEHQDRSHUXSGCU-NEPDJOKUSA-N. The full InChI is InChI=1S/C45H65ClN12O9S2/c1-25(2)37-42(65)51-26(3)43(66)58(56-27(4)59)35(44(67)57-19-7-12-34(57)41(64)53-31(38(61)49-5)11-6-18-50-45(47)48)24-68-20-9-13-36(60)52-32(22-28-14-16-29(46)17-15-28)39(62)54-33(40(63)55-37)23-30-10-8-21-69-30/h8,10,14-17,21,25-26,31-35,37H,6-7,9,11-13,18-20,22-24H2,1-5H3,(H,49,61)(H,51,65)(H,52,60)(H,53,64)(H,54,62)(H,55,63)(H,56,59)(H4,47,48,50)/t26-,31+,32-,33-,34-,35-,37+/m0/s1.

What are the key properties of (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1017.68 g/mol, XLogP of -0.15, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R,6S,9R,12S,15S)-4-acetamido-15-[(4-chlorophenyl)methyl]-6-methyl-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90468921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).