2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid

C32H35N5O6 — CID 23647851

IUPAC2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2c3ccccc3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H35N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3-12,17,27H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t27-/m0/s1
InChIKeyFJAKUVGDUMEEEN-MHZLTWQESA-N
MW585.66 g/mol
LogP3.38
Rot. Bonds8

About 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647851) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23647851
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2c3ccccc3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H35N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3-12,17,27H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t27-/m0/s1
InChIKeyFJAKUVGDUMEEEN-MHZLTWQESA-N
XLogP3.38
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-{[3-(3-Methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 10097891
(3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 16126658
(3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647524
(3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647669
2-(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647846
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863332
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586445
3-{4-[(3-{3-Methoxy-4-[(phenylcarbamoyl)amino]phenyl}-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}propanoic acid
CID 23647660
3-[4-({3-[3-Methoxy-4-({[2-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-oxo-1,2-dihydropyridin-1-yl}methyl)phenyl]propanoic acid
CID 23647661
3-(4-{[3-(3-Methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647662
3-(4-{[3-(4-{[(2-Acetamidophenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647664
3-(4-{[3-(4-{[(2,4-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647851) is 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2c3ccccc3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is FJAKUVGDUMEEEN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3-12,17,27H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t27-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 585.66 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydroindole-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).