2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C34H48N10O9S2 — CID 144882723

About 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 144882723) has the molecular formula C34H48N10O9S2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• PubChem CID: 144882723
• Molecular Formula: C34H48N10O9S2
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.30
• IUPAC Name: 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• SMILES: NC(=O)C1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NC(C=O)CN[C@@H](CC(=O)O)C(=O)N/C(=C/c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C34H48N10O9S2/c35-29(49)25-19-55-54-14-11-27(46)41-22(9-4-5-12-38-34(36)37)30(50)40-21(18-45)17-39-23(16-28(47)48)31(51)42-24(15-20-7-2-1-3-8-20)33(53)44-13-6-10-26(44)32(52)43-25/h1-3,7-8,15,18,21-23,25-26,39H,4-6,9-14,16-17,19H2,(H2,35,49)(H,40,50)(H,41,46)(H,42,51)(H,43,52)(H,47,48)(H4,36,37,38)/b24-15+/t21?,22-,23-,25?,26-/m0/s1
• InChIKey: CSPBPXNTODTMDD-SEZPEAQGSA-N
• XLogP: -2.07
• TPSA: 310.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 144882723) is 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-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-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is NC(=O)C1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NC(C=O)CN[C@@H](CC(=O)O)C(=O)N/C(=C/c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The InChIKey is CSPBPXNTODTMDD-SEZPEAQGSA-N. The full InChI is InChI=1S/C34H48N10O9S2/c35-29(49)25-19-55-54-14-11-27(46)41-22(9-4-5-12-38-34(36)37)30(50)40-21(18-45)17-39-23(16-28(47)48)31(51)42-24(15-20-7-2-1-3-8-20)33(53)44-13-6-10-26(44)32(52)43-25/h1-3,7-8,15,18,21-23,25-26,39H,4-6,9-14,16-17,19H2,(H2,35,49)(H,40,50)(H,41,46)(H,42,51)(H,43,52)(H,47,48)(H4,36,37,38)/b24-15+/t21?,22-,23-,25?,26-/m0/s1.

What are the key properties of 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 804.95 g/mol, XLogP of -2.07, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 144882723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).