(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C30H32N6O4 — CID 162695887

About (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695887) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 162695887
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C(NCc1ccccc1)C(O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C30H32N6O4/c37-26(28(39)31-17-19-6-2-1-3-7-19)23(15-21-10-13-32-35-21)34-27(38)25-16-30(11-12-30)18-36(25)29(40)24-14-20-8-4-5-9-22(20)33-24/h1-10,13-14,23,25-26,33,37H,11-12,15-18H2,(H,31,39)(H,32,35)(H,34,38)/t23-,25-,26?/m0/s1
• InChIKey: VMVBBYLJPPGTSY-BRVRNLPISA-N
• XLogP: 2.29
• TPSA: 143.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695887) is (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is O=C(NCc1ccccc1)C(O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is VMVBBYLJPPGTSY-BRVRNLPISA-N. The full InChI is InChI=1S/C30H32N6O4/c37-26(28(39)31-17-19-6-2-1-3-7-19)23(15-21-10-13-32-35-21)34-27(38)25-16-30(11-12-30)18-36(25)29(40)24-14-20-8-4-5-9-22(20)33-24/h1-10,13-14,23,25-26,33,37H,11-12,15-18H2,(H,31,39)(H,32,35)(H,34,38)/t23-,25-,26?/m0/s1.

What are the key properties of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 2.29, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).