N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide

C30H38N6O4 — CID 167000167

About N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 167000167) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 167000167
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
• SMILES: [H]/N=C/C(O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C)CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H38N6O4/c1-36-15-13-20(14-16-36)28(38)35-27(17-21-19-32-25-10-6-5-9-24(21)25)30(40)34-26(12-11-23(37)18-31)29(39)33-22-7-3-2-4-8-22/h2-10,18-20,23,26-27,31-32,37H,11-17H2,1H3,(H,33,39)(H,34,40)(H,35,38)/b31-18+/t23?,26-,27-/m0/s1
• InChIKey: FMSSRVJHAKBRKE-GGXPDNRJSA-N
• XLogP: 2.45
• TPSA: 150.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide (CID 167000167) is N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide is [H]/N=C/C(O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C)CC1)C(=O)Nc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is FMSSRVJHAKBRKE-GGXPDNRJSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-36-15-13-20(14-16-36)28(38)35-27(17-21-19-32-25-10-6-5-9-24(21)25)30(40)34-26(12-11-23(37)18-31)29(39)33-22-7-3-2-4-8-22/h2-10,18-20,23,26-27,31-32,37H,11-17H2,1H3,(H,33,39)(H,34,40)(H,35,38)/b31-18+/t23?,26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 2.45, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 167000167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).