2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C42H54N12O12S — CID 91582653

About 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 91582653) has the molecular formula C42H54N12O12S and a molecular weight of 951.03 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 91582653
• Molecular Formula: C42H54N12O12S
• Molecular Weight: 951.03 g/mol
• Exact Mass: 950.37
• IUPAC Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCCCNC(=O)c3ccc(/N=N/Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C42H54N12O12S/c1-24(2)36-41(62)51-29(8-5-16-46-42(43)44)38(59)48-23-34(55)50-31(20-35(56)57)39(60)52-30(40(61)53-36)19-25-10-13-28(14-11-25)66-18-6-17-45-37(58)27-12-15-33(47-21-27)54-49-22-26-7-3-4-9-32(26)67(63,64)65/h3-4,7,9-15,21,24,29-31,36H,5-6,8,16-20,22-23H2,1-2H3,(H,45,58)(H,48,59)(H,50,55)(H,51,62)(H,52,60)(H,53,61)(H,56,57)(H4,43,44,46)(H,63,64,65)/b54-49+/t29-,30+,31-,36-/m0/s1
• InChIKey: BWDFFKJNKSOFLJ-OVEIAYDPSA-N
• XLogP: -0.39
• TPSA: 377.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.03
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 91582653) is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-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]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCCCNC(=O)c3ccc(/N=N/Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is BWDFFKJNKSOFLJ-OVEIAYDPSA-N. The full InChI is InChI=1S/C42H54N12O12S/c1-24(2)36-41(62)51-29(8-5-16-46-42(43)44)38(59)48-23-34(55)50-31(20-35(56)57)39(60)52-30(40(61)53-36)19-25-10-13-28(14-11-25)66-18-6-17-45-37(58)27-12-15-33(47-21-27)54-49-22-26-7-3-4-9-32(26)67(63,64)65/h3-4,7,9-15,21,24,29-31,36H,5-6,8,16-20,22-23H2,1-2H3,(H,45,58)(H,48,59)(H,50,55)(H,51,62)(H,52,60)(H,53,61)(H,56,57)(H4,43,44,46)(H,63,64,65)/b54-49+/t29-,30+,31-,36-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 951.03 g/mol, XLogP of -0.39, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[[4-[3-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 91582653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).