2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C32H47N9O7 — CID 10556386

About 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 10556386) has the molecular formula C32H47N9O7 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 10556386
• Molecular Formula: C32H47N9O7
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.36
• IUPAC Name: 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C32H47N9O7/c1-16(2)12-22-28(45)38-23(13-18-15-36-20-9-6-5-8-19(18)20)29(46)39-24(14-25(42)43)30(47)37-21(10-7-11-35-32(33)34)27(44)41-26(17(3)4)31(48)40-22/h5-6,8-9,15-17,21-24,26,36H,7,10-14H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,40,48)(H,41,44)(H,42,43)(H4,33,34,35)/t21-,22-,23+,24+,26+/m0/s1
• InChIKey: NFYJYRSYGSKRRZ-PVYVPZCISA-N
• XLogP: -0.62
• TPSA: 262.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 10556386) is 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is NFYJYRSYGSKRRZ-PVYVPZCISA-N. The full InChI is InChI=1S/C32H47N9O7/c1-16(2)12-22-28(45)38-23(13-18-15-36-20-9-6-5-8-19(18)20)29(46)39-24(14-25(42)43)30(47)37-21(10-7-11-35-32(33)34)27(44)41-26(17(3)4)31(48)40-22/h5-6,8-9,15-17,21-24,26,36H,7,10-14H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,40,48)(H,41,44)(H,42,43)(H4,33,34,35)/t21-,22-,23+,24+,26+/m0/s1.

What are the key properties of 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 669.78 g/mol, XLogP of -0.62, 11 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 10556386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).