[5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate

C37H56N6O6 — CID 67876434

About [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate

[5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate (PubChem CID 67876434) has the molecular formula C37H56N6O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate
• PubChem CID: 67876434
• Molecular Formula: C37H56N6O6
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.43
• IUPAC Name: [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate
• SMILES: C=CC(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCOC(N)=O)C(C)C
• InChI: InChI=1S/C37H56N6O6/c1-4-28(25(2)3)21-33(44)30(19-26-13-7-5-8-14-26)42-36(47)32(22-29-23-39-24-40-29)43-35(46)31(20-27-15-9-6-10-16-27)41-34(45)17-11-12-18-49-37(38)48/h4,6,9-10,15-16,23-26,28,30-33,44H,1,5,7-8,11-14,17-22H2,2-3H3,(H2,38,48)(H,39,40)(H,41,45)(H,42,47)(H,43,46)/t28?,30-,31-,32-,33+/m0/s1
• InChIKey: XCGFQOSXHPKLMC-KQMPICIHSA-N
• XLogP: 4.09
• TPSA: 188.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate?

The IUPAC name of [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate (CID 67876434) is [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate.

What is the SMILES notation for [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate?

The canonical SMILES for [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate is C=CC(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCOC(N)=O)C(C)C.

What is the InChIKey of [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate?

The InChIKey is XCGFQOSXHPKLMC-KQMPICIHSA-N. The full InChI is InChI=1S/C37H56N6O6/c1-4-28(25(2)3)21-33(44)30(19-26-13-7-5-8-14-26)42-36(47)32(22-29-23-39-24-40-29)43-35(46)31(20-27-15-9-6-10-16-27)41-34(45)17-11-12-18-49-37(38)48/h4,6,9-10,15-16,23-26,28,30-33,44H,1,5,7-8,11-14,17-22H2,2-3H3,(H2,38,48)(H,39,40)(H,41,45)(H,42,47)(H,43,46)/t28?,30-,31-,32-,33+/m0/s1.

What are the key properties of [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate?

[5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate has a molecular weight of 680.89 g/mol, XLogP of 4.09, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl] carbamate is sourced from PubChem (CID 67876434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).