2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

C37H48N8O4 — CID 10349503

About 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 10349503) has the molecular formula C37H48N8O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10349503
• Molecular Formula: C37H48N8O4
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.38
• IUPAC Name: 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)NCCCC[C@@H](CN=[N+]=[N-])NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C37H48N8O4/c1-23-9-3-5-12-31(23)43-35(47)39-14-8-7-10-29(22-41-45-38)42-34(46)37(2,20-28-21-40-32-13-6-4-11-30(28)32)44-36(48)49-33-26-16-24-15-25(18-26)19-27(33)17-24/h3-6,9,11-13,21,24-27,29,33,40H,7-8,10,14-20,22H2,1-2H3,(H,42,46)(H,44,48)(H2,39,43,47)/t24?,25?,26?,27?,29-,33?,37-/m0/s1
• InChIKey: XCJRCSXXDHEZHU-XFNVTOGNSA-N
• XLogP: 7.12
• TPSA: 173.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (CID 10349503) is 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)NCCCC[C@@H](CN=[N+]=[N-])NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is XCJRCSXXDHEZHU-XFNVTOGNSA-N. The full InChI is InChI=1S/C37H48N8O4/c1-23-9-3-5-12-31(23)43-35(47)39-14-8-7-10-29(22-41-45-38)42-34(46)37(2,20-28-21-40-32-13-6-4-11-30(28)32)44-36(48)49-33-26-16-24-15-25(18-26)19-27(33)17-24/h3-6,9,11-13,21,24-27,29,33,40H,7-8,10,14-20,22H2,1-2H3,(H,42,46)(H,44,48)(H2,39,43,47)/t24?,25?,26?,27?,29-,33?,37-/m0/s1.

What are the key properties of 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?

2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 668.84 g/mol, XLogP of 7.12, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl N-[(2S)-1-[[(2S)-1-azido-6-[(2-methylphenyl)carbamoylamino]hexan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10349503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).