[1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate

C31H41ClN4O7 — CID 175154483

About [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate

[1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate (PubChem CID 175154483) has the molecular formula C31H41ClN4O7 and a molecular weight of 617.14 g/mol. Its IUPAC name is [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
• PubChem CID: 175154483
• Molecular Formula: C31H41ClN4O7
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.27
• IUPAC Name: [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
• SMILES: COCC(NC(=O)C(C)OC(N)=O)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CCO)Cc2ccccc2)C1
• InChI: InChI=1S/C31H41ClN4O7/c1-21(43-30(33)41)27(38)34-26(19-42-2)28(39)35-31(18-23-9-11-25(32)12-10-23)14-6-15-36(20-31)29(40)24(13-16-37)17-22-7-4-3-5-8-22/h3-5,7-12,21,24,26,37H,6,13-20H2,1-2H3,(H2,33,41)(H,34,38)(H,35,39)/t21?,24?,26?,31-/m1/s1
• InChIKey: JORDAUKTMJIQHS-HIDVBNQVSA-N
• XLogP: 2.22
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate?

The IUPAC name of [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate (CID 175154483) is [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate.

What is the SMILES notation for [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate?

The canonical SMILES for [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate is COCC(NC(=O)C(C)OC(N)=O)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CCO)Cc2ccccc2)C1.

What is the InChIKey of [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate?

The InChIKey is JORDAUKTMJIQHS-HIDVBNQVSA-N. The full InChI is InChI=1S/C31H41ClN4O7/c1-21(43-30(33)41)27(38)34-26(19-42-2)28(39)35-31(18-23-9-11-25(32)12-10-23)14-6-15-36(20-31)29(40)24(13-16-37)17-22-7-4-3-5-8-22/h3-5,7-12,21,24,26,37H,6,13-20H2,1-2H3,(H2,33,41)(H,34,38)(H,35,39)/t21?,24?,26?,31-/m1/s1.

What are the key properties of [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate?

[1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate has a molecular weight of 617.14 g/mol, XLogP of 2.22, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175154483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).