2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C46H53N9O11S — CID 58803300

About 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 58803300) has the molecular formula C46H53N9O11S and a molecular weight of 940.05 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 58803300
• Molecular Formula: C46H53N9O11S
• Molecular Weight: 940.05 g/mol
• Exact Mass: 939.36
• IUPAC Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(/C=C\c3ccccc3S(=O)(=O)O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C46H53N9O11S/c47-46(48)50-23-7-12-34-42(60)51-27-39(56)52-37(26-40(57)58)45(63)55-36(25-29-17-18-30-8-1-2-10-33(30)24-29)44(62)54-35(43(61)53-34)11-5-6-22-49-41(59)32-20-15-28(16-21-32)14-19-31-9-3-4-13-38(31)67(64,65)66/h1-4,8-10,13-21,24,34-37H,5-7,11-12,22-23,25-27H2,(H,49,59)(H,51,60)(H,52,56)(H,53,61)(H,54,62)(H,55,63)(H,57,58)(H4,47,48,50)(H,64,65,66)/b19-14-/t34-,35-,36+,37-/m0/s1
• InChIKey: CFAZWKSWDNDENJ-LCRVAHNHSA-N
• XLogP: 1.00
• TPSA: 330.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.05
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 58803300) is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(/C=C\c3ccccc3S(=O)(=O)O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is CFAZWKSWDNDENJ-LCRVAHNHSA-N. The full InChI is InChI=1S/C46H53N9O11S/c47-46(48)50-23-7-12-34-42(60)51-27-39(56)52-37(26-40(57)58)45(63)55-36(25-29-17-18-30-8-1-2-10-33(30)24-29)44(62)54-35(43(61)53-34)11-5-6-22-49-41(59)32-20-15-28(16-21-32)14-19-31-9-3-4-13-38(31)67(64,65)66/h1-4,8-10,13-21,24,34-37H,5-7,11-12,22-23,25-27H2,(H,49,59)(H,51,60)(H,52,56)(H,53,61)(H,54,62)(H,55,63)(H,57,58)(H4,47,48,50)(H,64,65,66)/b19-14-/t34-,35-,36+,37-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 940.05 g/mol, XLogP of 1.00, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-[4-[[4-[(Z)-2-(2-sulfophenyl)ethenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 58803300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).