3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid

C30H40N4O5 — CID 10208952

IUPAC3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C30H40N4O5/c1-20(2)17-26(29(38)34-16-6-8-23(19-34)12-15-28(36)37)32-27(35)18-22-10-13-24(14-11-22)31-30(39)33-25-9-5-4-7-21(25)3/h4-5,7,9-11,13-14,20,23,26H,6,8,12,15-19H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,39)/t23?,26-/m0/s1
InChIKeyRNYFQAKPXMXBJE-NASUQTAISA-N
MW536.67 g/mol
LogP4.82
Rot. Bonds11

About 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid

3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid (PubChem CID 10208952) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid
PubChem CID10208952
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C30H40N4O5/c1-20(2)17-26(29(38)34-16-6-8-23(19-34)12-15-28(36)37)32-27(35)18-22-10-13-24(14-11-22)31-30(39)33-25-9-5-4-7-21(25)3/h4-5,7,9-11,13-14,20,23,26H,6,8,12,15-19H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,39)/t23?,26-/m0/s1
InChIKeyRNYFQAKPXMXBJE-NASUQTAISA-N
XLogP4.82
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9961766
Hmr-1031
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3-{4-[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]phenyl}propanoic acid
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Nle-D-I-based peptidomimetic ligand, 18
CID 23644711
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(S)-N-[(S)-1-((S)-2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-3-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-succinamic acid
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(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
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[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid (CID 10208952) is 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is RNYFQAKPXMXBJE-NASUQTAISA-N. The full InChI is InChI=1S/C30H40N4O5/c1-20(2)17-26(29(38)34-16-6-8-23(19-34)12-15-28(36)37)32-27(35)18-22-10-13-24(14-11-22)31-30(39)33-25-9-5-4-7-21(25)3/h4-5,7,9-11,13-14,20,23,26H,6,8,12,15-19H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,39)/t23?,26-/m0/s1.
What are the key properties of 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid?
3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 536.67 g/mol, XLogP of 4.82, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 10208952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).