2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid

C35H49N11O9S2 — CID 45357972

About 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid

2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid (PubChem CID 45357972) has the molecular formula C35H49N11O9S2 and a molecular weight of 831.98 g/mol. Its IUPAC name is 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid
• PubChem CID: 45357972
• Molecular Formula: C35H49N11O9S2
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.32
• IUPAC Name: 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid
• SMILES: NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C2CC[C@H](N2)C(=O)N1
• InChI: InChI=1S/C35H49N11O9S2/c36-31(52)26-17-57-56-12-10-27(47)43-22(7-3-4-11-39-35(37)38)32(53)41-16-28(48)44-25(14-29(49)50)34(55)45-24(13-18-15-40-20-6-2-1-5-19(18)20)30(51)21-8-9-23(42-21)33(54)46-26/h1-2,5-6,15,21-26,40,42H,3-4,7-14,16-17H2,(H2,36,52)(H,41,53)(H,43,47)(H,44,48)(H,45,55)(H,46,54)(H,49,50)(H4,37,38,39)/t21?,22-,23-,24-,25-,26-/m0/s1
• InChIKey: ZQCPUCTUKJDLEU-SYRMDSJNSA-N
• XLogP: -2.36
• TPSA: 335.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid?

The IUPAC name of 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid (CID 45357972) is 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid?

The canonical SMILES for 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid is NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C2CC[C@H](N2)C(=O)N1.

What is the InChIKey of 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid?

The InChIKey is ZQCPUCTUKJDLEU-SYRMDSJNSA-N. The full InChI is InChI=1S/C35H49N11O9S2/c36-31(52)26-17-57-56-12-10-27(47)43-22(7-3-4-11-39-35(37)38)32(53)41-16-28(48)44-25(14-29(49)50)34(55)45-24(13-18-15-40-20-6-2-1-5-19(18)20)30(51)21-8-9-23(42-21)33(54)46-26/h1-2,5-6,15,21-26,40,42H,3-4,7-14,16-17H2,(H2,36,52)(H,41,53)(H,43,47)(H,44,48)(H,45,55)(H,46,54)(H,49,50)(H4,37,38,39)/t21?,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid?

2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid has a molecular weight of 831.98 g/mol, XLogP of -2.36, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid is sourced from PubChem (CID 45357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).