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

C35H42N4O5 — CID 10188879

IUPAC2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30?,32?/m0/s1
InChIKeyUCTXVHZMOAZHBQ-URPTXVBNSA-N
MW598.74 g/mol
LogP5.96
Rot. Bonds11

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

2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid (PubChem CID 10188879) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid
PubChem CID10188879
Molecular FormulaC35H42N4O5
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Name2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30?,32?/m0/s1
InChIKeyUCTXVHZMOAZHBQ-URPTXVBNSA-N
XLogP5.96
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid?
The IUPAC name of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid (CID 10188879) is 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid?
The InChIKey is UCTXVHZMOAZHBQ-URPTXVBNSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30?,32?/m0/s1.
What are the key properties of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid?
2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid has a molecular weight of 598.74 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 10188879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).