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

C33H51N9O6 — CID 139589927

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

1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 139589927) has the molecular formula C33H51N9O6 and a molecular weight of 669.83 g/mol. Its IUPAC name is 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 139589927
• Molecular Formula: C33H51N9O6
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.40
• IUPAC Name: 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)N(O)CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
• InChI: InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26+,27-/m0/s1
• InChIKey: UMAAYOBTEPKWOX-HYFAGJRRSA-N
• XLogP: 0.87
• TPSA: 234.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 139589927) is 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

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

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

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

The InChIKey is UMAAYOBTEPKWOX-HYFAGJRRSA-N. The full InChI is InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26+,27-/m0/s1.

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

1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 669.83 g/mol, XLogP of 0.87, 10 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 139589927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).