N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide

C33H38N6O4 — CID 167000506

About N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 167000506) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide
• PubChem CID: 167000506
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccncc1
• InChI: InChI=1S/C33H38N6O4/c34-18-25(40)5-6-28(30(41)37-24-7-9-35-10-8-24)38-31(42)29(14-23-19-36-27-4-2-1-3-26(23)27)39-32(43)33-15-20-11-21(16-33)13-22(12-20)17-33/h1-4,7-10,18-22,28-29,34,36H,5-6,11-17H2,(H,38,42)(H,39,43)(H,35,37,41)/b34-18+/t20?,21?,22?,28-,29-,33?/m0/s1
• InChIKey: LAMKCLPGJWSGJU-ONLNEDSJSA-N
• XLogP: 3.93
• TPSA: 156.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
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)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 167000506) is N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccncc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide?

The InChIKey is LAMKCLPGJWSGJU-ONLNEDSJSA-N. The full InChI is InChI=1S/C33H38N6O4/c34-18-25(40)5-6-28(30(41)37-24-7-9-35-10-8-24)38-31(42)29(14-23-19-36-27-4-2-1-3-26(23)27)39-32(43)33-15-20-11-21(16-33)13-22(12-20)17-33/h1-4,7-10,18-22,28-29,34,36H,5-6,11-17H2,(H,38,42)(H,39,43)(H,35,37,41)/b34-18+/t20?,21?,22?,28-,29-,33?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide?

N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.93, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 167000506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).