(4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide

C43H56ClN13O7S2 — CID 11815503

About (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide (PubChem CID 11815503) has the molecular formula C43H56ClN13O7S2 and a molecular weight of 966.59 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide
• PubChem CID: 11815503
• Molecular Formula: C43H56ClN13O7S2
• Molecular Weight: 966.59 g/mol
• Exact Mass: 965.36
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide
• SMILES: CC(=O)N[C@H]1CCSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C43H56ClN13O7S2/c1-23(58)52-31-14-16-65-66-43(2,3)35(36(45)59)57-41(64)33(18-25-20-50-29-8-5-4-7-28(25)29)55-37(60)30(9-6-15-49-42(46)47)53-39(62)32(17-24-10-12-26(44)13-11-24)54-40(63)34(56-38(31)61)19-27-21-48-22-51-27/h4-5,7-8,10-13,20-22,30-35,50H,6,9,14-19H2,1-3H3,(H2,45,59)(H,48,51)(H,52,58)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,57,64)(H4,46,47,49)/t30-,31-,32+,33-,34-,35+/m0/s1
• InChIKey: GCFMUPVNWQUQHO-JSPHGOMKSA-N
• XLogP: 0.60
• TPSA: 326.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.59
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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 (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide (CID 11815503) is (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide is CC(=O)N[C@H]1CCSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide?

The InChIKey is GCFMUPVNWQUQHO-JSPHGOMKSA-N. The full InChI is InChI=1S/C43H56ClN13O7S2/c1-23(58)52-31-14-16-65-66-43(2,3)35(36(45)59)57-41(64)33(18-25-20-50-29-8-5-4-7-28(25)29)55-37(60)30(9-6-15-49-42(46)47)53-39(62)32(17-24-10-12-26(44)13-11-24)54-40(63)34(56-38(31)61)19-27-21-48-22-51-27/h4-5,7-8,10-13,20-22,30-35,50H,6,9,14-19H2,1-3H3,(H2,45,59)(H,48,51)(H,52,58)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,57,64)(H4,46,47,49)/t30-,31-,32+,33-,34-,35+/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide has a molecular weight of 966.59 g/mol, XLogP of 0.60, 12 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-19-acetamido-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide is sourced from PubChem (CID 11815503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).