(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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C49H71ClN10O9S2 — CID 158490932

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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 158490932) has the molecular formula C49H71ClN10O9S2 and a molecular weight of 1043.75 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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 158490932
• Molecular Formula: C49H71ClN10O9S2
• Molecular Weight: 1043.75 g/mol
• Exact Mass: 1042.45
• 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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)C(=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
• InChI: InChI=1S/C49H71ClN10O9S2/c1-5-59(6-2)48(69)36(13-7-19-54-49(52)53)55-45(66)39-14-8-20-60(39)47(68)32-25-40(62)37(27-41(51)63)56-46(67)42(29(3)4)58-44(65)38(26-35-12-10-22-71-35)57-43(64)31(23-30-15-17-33(50)18-16-30)24-34(61)11-9-21-70-28-32/h10,12,15-18,22,29,31-32,36-39,42H,5-9,11,13-14,19-21,23-28H2,1-4H3,(H2,51,63)(H,55,66)(H,56,67)(H,57,64)(H,58,65)(H4,52,53,54)/t31-,32+,36-,37+,38+,39+,42+/m1/s1
• InChIKey: VQMHFHPLUMPPAT-WQCMNNPOSA-N
• XLogP: 2.25
• TPSA: 298.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.75
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	7
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,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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 158490932) 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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCN(CC)C(=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.

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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is VQMHFHPLUMPPAT-WQCMNNPOSA-N. The full InChI is InChI=1S/C49H71ClN10O9S2/c1-5-59(6-2)48(69)36(13-7-19-54-49(52)53)55-45(66)39-14-8-20-60(39)47(68)32-25-40(62)37(27-41(51)63)56-46(67)42(29(3)4)58-44(65)38(26-35-12-10-22-71-35)57-43(64)31(23-30-15-17-33(50)18-16-30)24-34(61)11-9-21-70-28-32/h10,12,15-18,22,29,31-32,36-39,42H,5-9,11,13-14,19-21,23-28H2,1-4H3,(H2,51,63)(H,55,66)(H,56,67)(H,57,64)(H,58,65)(H4,52,53,54)/t31-,32+,36-,37+,38+,39+,42+/m1/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-(diethylamino)-1-oxopentan-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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1043.75 g/mol, XLogP of 2.25, 17 rotatable bonds, 7 hydrogen bond donors, and 12 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-(diethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).