2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

C31H46N8O9S — CID 161405331

About 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (PubChem CID 161405331) has the molecular formula C31H46N8O9S and a molecular weight of 706.82 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• PubChem CID: 161405331
• Molecular Formula: C31H46N8O9S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.31
• IUPAC Name: 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCS)NC(=O)[C@@H](Cc2ccc(O)cc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C31H46N8O9S/c32-31(33)35-12-3-5-21-29(47)36-17-26(43)37-23(16-27(44)45)24(41)15-19(14-18-6-8-20(40)9-7-18)28(46)38-22(30(48)39-21)4-1-2-11-34-25(42)10-13-49/h6-9,19,21-23,40,49H,1-5,10-17H2,(H,34,42)(H,36,47)(H,37,43)(H,38,46)(H,39,48)(H,44,45)(H4,32,33,35)/t19-,21-,22-,23-/m0/s1
• InChIKey: PKYJEEYFIPUMTJ-UDIDDNNKSA-N
• XLogP: -1.77
• TPSA: 284.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	-1.77
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (CID 161405331) is 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCS)NC(=O)[C@@H](Cc2ccc(O)cc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The InChIKey is PKYJEEYFIPUMTJ-UDIDDNNKSA-N. The full InChI is InChI=1S/C31H46N8O9S/c32-31(33)35-12-3-5-21-29(47)36-17-26(43)37-23(16-27(44)45)24(41)15-19(14-18-6-8-20(40)9-7-18)28(46)38-22(30(48)39-21)4-1-2-11-34-25(42)10-13-49/h6-9,19,21-23,40,49H,1-5,10-17H2,(H,34,42)(H,36,47)(H,37,43)(H,38,46)(H,39,48)(H,44,45)(H4,32,33,35)/t19-,21-,22-,23-/m0/s1.

What are the key properties of 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid has a molecular weight of 706.82 g/mol, XLogP of -1.77, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is sourced from PubChem (CID 161405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).