benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C27H34N4O5 — CID 70050624

About benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70050624) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70050624
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ccco1)OCc1ccccc1
• InChI: InChI=1S/C27H34N4O5/c32-25(24-12-7-13-35-24)22(14-19-8-3-1-4-9-19)30-26(33)23(15-21-16-28-18-29-21)31-27(34)36-17-20-10-5-2-6-11-20/h2,5-7,10-13,16,18-19,22-23,25,32H,1,3-4,8-9,14-15,17H2,(H,28,29)(H,30,33)(H,31,34)/t22-,23-,25+/m0/s1
• InChIKey: LFABLOZBQKCQSN-SONWIMMPSA-N
• XLogP: 4.03
• TPSA: 129.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 70050624) is benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ccco1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LFABLOZBQKCQSN-SONWIMMPSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-25(24-12-7-13-35-24)22(14-19-8-3-1-4-9-19)30-26(33)23(15-21-16-28-18-29-21)31-27(34)36-17-20-10-5-2-6-11-20/h2,5-7,10-13,16,18-19,22-23,25,32H,1,3-4,8-9,14-15,17H2,(H,28,29)(H,30,33)(H,31,34)/t22-,23-,25+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70050624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).