(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

C31H40ClFN4O6 — CID 146583911

IUPAC(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@@H](N)CCF)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C31H40ClFN4O6/c1-43-19-26(35-28(40)25(34)12-14-33)29(41)36-31(18-22-8-10-24(32)11-9-22)13-5-15-37(20-31)30(42)23(17-27(38)39)16-21-6-3-2-4-7-21/h2-4,6-11,23,25-26H,5,12-20,34H2,1H3,(H,35,40)(H,36,41)(H,38,39)/t23-,25+,26+,31-/m1/s1
InChIKeyQDABYGPAKRZEGC-GYVXDGDLSA-N
MW619.13 g/mol
LogP2.51
Rot. Bonds15

About (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (PubChem CID 146583911) has the molecular formula C31H40ClFN4O6 and a molecular weight of 619.13 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
PubChem CID146583911
Molecular FormulaC31H40ClFN4O6
Molecular Weight619.13 g/mol
Exact Mass618.26
IUPAC Name(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@@H](N)CCF)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C31H40ClFN4O6/c1-43-19-26(35-28(40)25(34)12-14-33)29(41)36-31(18-22-8-10-24(32)11-9-22)13-5-15-37(20-31)30(42)23(17-27(38)39)16-21-6-3-2-4-7-21/h2-4,6-11,23,25-26H,5,12-20,34H2,1H3,(H,35,40)(H,36,41)(H,38,39)/t23-,25+,26+,31-/m1/s1
InChIKeyQDABYGPAKRZEGC-GYVXDGDLSA-N
XLogP2.51
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.13
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (CID 146583911) is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is COC[C@H](NC(=O)[C@@H](N)CCF)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccc2)C1.
What is the InChIKey of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The InChIKey is QDABYGPAKRZEGC-GYVXDGDLSA-N. The full InChI is InChI=1S/C31H40ClFN4O6/c1-43-19-26(35-28(40)25(34)12-14-33)29(41)36-31(18-22-8-10-24(32)11-9-22)13-5-15-37(20-31)30(42)23(17-27(38)39)16-21-6-3-2-4-7-21/h2-4,6-11,23,25-26H,5,12-20,34H2,1H3,(H,35,40)(H,36,41)(H,38,39)/t23-,25+,26+,31-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid has a molecular weight of 619.13 g/mol, XLogP of 2.51, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 146583911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).