(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C36H39N5O4 — CID 54581742

IUPAC(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCNC3)cc21
InChIInChI=1S/C36H39N5O4/c1-41-30-22-26(14-17-28(30)32(25-8-3-2-4-9-25)33(41)29-10-5-6-21-38-29)34(44)40-36(19-7-20-37-23-36)35(45)39-27-15-11-24(12-16-27)13-18-31(42)43/h5-6,10-18,21-22,25,37H,2-4,7-9,19-20,23H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b18-13+/t36-/m0/s1
InChIKeyHJAAEIUJIWVGHD-ZYUWMNDKSA-N
MW605.74 g/mol
LogP5.88
Rot. Bonds8

About (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581742) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581742
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCNC3)cc21
InChIInChI=1S/C36H39N5O4/c1-41-30-22-26(14-17-28(30)32(25-8-3-2-4-9-25)33(41)29-10-5-6-21-38-29)34(44)40-36(19-7-20-37-23-36)35(45)39-27-15-11-24(12-16-27)13-18-31(42)43/h5-6,10-18,21-22,25,37H,2-4,7-9,19-20,23H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b18-13+/t36-/m0/s1
InChIKeyHJAAEIUJIWVGHD-ZYUWMNDKSA-N
XLogP5.88
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

LY-517717
CID 9939865
Bilb-1941
CID 56949326
Indole-based 6-membered lactam, 2
CID 15604675
indole-based 6-membered lactam, (R)-4a
CID 15604844
Indole-based 6-membered lactam, 4d
CID 44143549
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(4-piperazin-1-ylphenyl)-1-propan-2-ylindole-4-carboxamide
CID 68209992
indole-based 6-membered lactam, (S)-4a
CID 15604763
(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 15513650
3-{2-[2-[(Adamantane-2-carbonyl)-amino]-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propylcarbamoyl}-acrylic acid
CID 44368613
3-{2-[2-[(Adamantane-2-carbonyl)-amino]-3-(1H-indol-3-yl)-2-methyl-propionylamino]-1-phenyl-ethylcarbamoyl}-acrylic acid
CID 44368728
3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
CID 52947731
(2S)-2-{2-[(2S)-2-[(4-{[bis(pyridin-2-ylmethyl)amino]methyl}phenyl)formamido]-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide
CID 9919540

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 54581742) is (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCNC3)cc21.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HJAAEIUJIWVGHD-ZYUWMNDKSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-41-30-22-26(14-17-28(30)32(25-8-3-2-4-9-25)33(41)29-10-5-6-21-38-29)34(44)40-36(19-7-20-37-23-36)35(45)39-27-15-11-24(12-16-27)13-18-31(42)43/h5-6,10-18,21-22,25,37H,2-4,7-9,19-20,23H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b18-13+/t36-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 605.74 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).