2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C32H55N13O11S2 — CID 175781479

About 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 175781479) has the molecular formula C32H55N13O11S2 and a molecular weight of 862.01 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• PubChem CID: 175781479
• Molecular Formula: C32H55N13O11S2
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.36
• IUPAC Name: 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1)C(N)=O
• InChI: InChI=1S/C32H55N13O11S2/c33-8-2-1-5-17(25(35)50)41-29(54)21-15-58-57-14-16(34)26(51)39-12-23(47)40-18(6-3-9-38-32(36)37)27(52)42-19(11-24(48)49)28(53)43-20(13-46)31(56)45-10-4-7-22(45)30(55)44-21/h16-22,46H,1-15,33-34H2,(H2,35,50)(H,39,51)(H,40,47)(H,41,54)(H,42,52)(H,43,53)(H,44,55)(H,48,49)(H4,36,37,38)/t16-,17+,18+,19+,20+,21+,22+/m1/s1
• InChIKey: VCFWUJRQXMHQOW-BHXFFAOXSA-N
• XLogP: -6.63
• TPSA: 411.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	-6.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 175781479) is 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1)C(N)=O.

What is the InChIKey of 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The InChIKey is VCFWUJRQXMHQOW-BHXFFAOXSA-N. The full InChI is InChI=1S/C32H55N13O11S2/c33-8-2-1-5-17(25(35)50)41-29(54)21-15-58-57-14-16(34)26(51)39-12-23(47)40-18(6-3-9-38-32(36)37)27(52)42-19(11-24(48)49)28(53)43-20(13-46)31(56)45-10-4-7-22(45)30(55)44-21/h16-22,46H,1-15,33-34H2,(H2,35,50)(H,39,51)(H,40,47)(H,41,54)(H,42,52)(H,43,53)(H,44,55)(H,48,49)(H4,36,37,38)/t16-,17+,18+,19+,20+,21+,22+/m1/s1.

What are the key properties of 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 862.01 g/mol, XLogP of -6.63, 14 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 175781479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).