2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid

C69H100N22O18S4 — CID 165072972

About 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid

2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid (PubChem CID 165072972) has the molecular formula C69H100N22O18S4 and a molecular weight of 1653.96 g/mol. Its IUPAC name is 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid
• PubChem CID: 165072972
• Molecular Formula: C69H100N22O18S4
• Molecular Weight: 1653.96 g/mol
• Exact Mass: 1652.65
• IUPAC Name: 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@H](C)N(CCc2c[nH]c3ccccc23)C1=O.C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@H](C)N(Cc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C35H51N11O9S2.C34H49N11O9S2/c1-19-34(55)46(13-10-21-16-40-23-8-4-3-7-22(21)23)20(2)31(52)45-26(30(36)51)18-57-56-14-11-27(47)43-24(9-5-6-12-39-35(37)38)32(53)41-17-28(48)44-25(15-29(49)50)33(54)42-19;1-18-33(54)45(16-20-14-39-22-8-4-3-7-21(20)22)19(2)30(51)44-25(29(35)50)17-56-55-12-10-26(46)42-23(9-5-6-11-38-34(36)37)31(52)40-15-27(47)43-24(13-28(48)49)32(53)41-18/h3-4,7-8,16,19-20,24-26,40H,5-6,9-15,17-18H2,1-2H3,(H2,36,51)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,45,52)(H,49,50)(H4,37,38,39);3-4,7-8,14,18-19,23-25,39H,5-6,9-13,15-17H2,1-2H3,(H2,35,50)(H,40,52)(H,41,53)(H,42,46)(H,43,47)(H,44,51)(H,48,49)(H4,36,37,38)/t19-,20-,24-,25?,26-;18-,19-,23-,24-,25-/m00/s1
• InChIKey: TVJUPIZGIQBXCP-XNFJTNRUSA-N
• XLogP: -3.66
• TPSA: 652.78 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.96
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid (CID 165072972) is 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid is C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@H](C)N(CCc2c[nH]c3ccccc23)C1=O.C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@H](C)N(Cc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The InChIKey is TVJUPIZGIQBXCP-XNFJTNRUSA-N. The full InChI is InChI=1S/C35H51N11O9S2.C34H49N11O9S2/c1-19-34(55)46(13-10-21-16-40-23-8-4-3-7-22(21)23)20(2)31(52)45-26(30(36)51)18-57-56-14-11-27(47)43-24(9-5-6-12-39-35(37)38)32(53)41-17-28(48)44-25(15-29(49)50)33(54)42-19;1-18-33(54)45(16-20-14-39-22-8-4-3-7-21(20)22)19(2)30(51)44-25(29(35)50)17-56-55-12-10-26(46)42-23(9-5-6-11-38-34(36)37)31(52)40-15-27(47)43-24(13-28(48)49)32(53)41-18/h3-4,7-8,16,19-20,24-26,40H,5-6,9-15,17-18H2,1-2H3,(H2,36,51)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,45,52)(H,49,50)(H4,37,38,39);3-4,7-8,14,18-19,23-25,39H,5-6,9-13,15-17H2,1-2H3,(H2,35,50)(H,40,52)(H,41,53)(H,42,46)(H,43,47)(H,44,51)(H,48,49)(H4,36,37,38)/t19-,20-,24-,25?,26-;18-,19-,23-,24-,25-/m00/s1.

What are the key properties of 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid has a molecular weight of 1653.96 g/mol, XLogP of -3.66, 21 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid is sourced from PubChem (CID 165072972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).