(4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide

C51H67ClN10O9S3 — CID 157426781

About (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 157426781) has the molecular formula C51H67ClN10O9S3 and a molecular weight of 1095.81 g/mol. Its IUPAC name is (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 157426781
• Molecular Formula: C51H67ClN10O9S3
• Molecular Weight: 1095.81 g/mol
• Exact Mass: 1094.39
• IUPAC Name: (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccccc2)CC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C51H67ClN10O9S3/c1-30(2)44-49(70)59-39(25-43(53)65)42(64)23-34(50(71)62-29-73-28-41(62)48(69)58-38(13-6-18-56-51(54)55)46(67)57-26-32-9-4-3-5-10-32)27-72-19-7-11-36(63)22-33(21-31-14-16-35(52)17-15-31)45(66)60-40(47(68)61-44)24-37-12-8-20-74-37/h3-5,8-10,12,14-17,20,30,33-34,38-41,44H,6-7,11,13,18-19,21-29H2,1-2H3,(H2,53,65)(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H4,54,55,56)/t33-,34+,38-,39+,40+,41+,44+/m1/s1
• InChIKey: PKMDPUOBHBVYJD-QGZXSIRESA-N
• XLogP: 2.61
• TPSA: 307.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.81
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 157426781) is (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccccc2)CC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is PKMDPUOBHBVYJD-QGZXSIRESA-N. The full InChI is InChI=1S/C51H67ClN10O9S3/c1-30(2)44-49(70)59-39(25-43(53)65)42(64)23-34(50(71)62-29-73-28-41(62)48(69)58-38(13-6-18-56-51(54)55)46(67)57-26-32-9-4-3-5-10-32)27-72-19-7-11-36(63)22-33(21-31-14-16-35(52)17-15-31)45(66)60-40(47(68)61-44)24-37-12-8-20-74-37/h3-5,8-10,12,14-17,20,30,33-34,38-41,44H,6-7,11,13,18-19,21-29H2,1-2H3,(H2,53,65)(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H4,54,55,56)/t33-,34+,38-,39+,40+,41+,44+/m1/s1.

What are the key properties of (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 1095.81 g/mol, XLogP of 2.61, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(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)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 157426781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).