[(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate

C34H51N5O5 — CID 67876485

About [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate

[(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate (PubChem CID 67876485) has the molecular formula C34H51N5O5 and a molecular weight of 609.81 g/mol. Its IUPAC name is [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate
• PubChem CID: 67876485
• Molecular Formula: C34H51N5O5
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.39
• IUPAC Name: [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate
• SMILES: C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](COC(N)=O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C34H51N5O5/c1-5-26(23(2)3)18-31(40)29(17-25-14-10-7-11-15-25)38-32(41)30(19-28-20-36-22-37-28)39(4)33(42)27(21-44-34(35)43)16-24-12-8-6-9-13-24/h5-6,8-9,12-13,20,22-23,25-27,29-31,40H,1,7,10-11,14-19,21H2,2-4H3,(H2,35,43)(H,36,37)(H,38,41)/t26?,27-,29-,30-,31-/m0/s1
• InChIKey: FOHYBCUFXGSBPN-CISKHPBLSA-N
• XLogP: 4.40
• TPSA: 150.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate (CID 67876485) is [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate.

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

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

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

The InChIKey is FOHYBCUFXGSBPN-CISKHPBLSA-N. The full InChI is InChI=1S/C34H51N5O5/c1-5-26(23(2)3)18-31(40)29(17-25-14-10-7-11-15-25)38-32(41)30(19-28-20-36-22-37-28)39(4)33(42)27(21-44-34(35)43)16-24-12-8-6-9-13-24/h5-6,8-9,12-13,20,22-23,25-27,29-31,40H,1,7,10-11,14-19,21H2,2-4H3,(H2,35,43)(H,36,37)(H,38,41)/t26?,27-,29-,30-,31-/m0/s1.

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

[(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate has a molecular weight of 609.81 g/mol, XLogP of 4.40, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzyl-3-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-oxopropyl] carbamate is sourced from PubChem (CID 67876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).