(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C25H34ClF3N4O6 — CID 146583994

IUPAC(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C25H34ClF3N4O6/c1-15(30)21(36)31-19(13-39-2)22(37)32-24(11-16-4-6-18(26)7-5-16)8-3-9-33(14-24)23(38)17(10-20(34)35)12-25(27,28)29/h4-7,15,17,19H,3,8-14,30H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t15-,17-,19-,24+/m0/s1
InChIKeyPKNYAFHMXSOFHU-UJNGOAIISA-N
MW579.02 g/mol
LogP1.88
Rot. Bonds12

About (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146583994) has the molecular formula C25H34ClF3N4O6 and a molecular weight of 579.02 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
PubChem CID146583994
Molecular FormulaC25H34ClF3N4O6
Molecular Weight579.02 g/mol
Exact Mass578.21
IUPAC Name(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C25H34ClF3N4O6/c1-15(30)21(36)31-19(13-39-2)22(37)32-24(11-16-4-6-18(26)7-5-16)8-3-9-33(14-24)23(38)17(10-20(34)35)12-25(27,28)29/h4-7,15,17,19H,3,8-14,30H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t15-,17-,19-,24+/m0/s1
InChIKeyPKNYAFHMXSOFHU-UJNGOAIISA-N
XLogP1.88
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.02
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146583994) is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is PKNYAFHMXSOFHU-UJNGOAIISA-N. The full InChI is InChI=1S/C25H34ClF3N4O6/c1-15(30)21(36)31-19(13-39-2)22(37)32-24(11-16-4-6-18(26)7-5-16)8-3-9-33(14-24)23(38)17(10-20(34)35)12-25(27,28)29/h4-7,15,17,19H,3,8-14,30H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t15-,17-,19-,24+/m0/s1.
What are the key properties of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 579.02 g/mol, XLogP of 1.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).