(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C39H39N5O4 — CID 71453951

IUPAC(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C39H39N5O4/c1-43-22-20-39(24-43,38(48)41-29-16-12-25(13-17-29)14-19-33(45)46)42-37(47)28-15-18-30-32(23-28)44(2)36(34(30)26-7-3-4-8-26)31-11-5-9-27-10-6-21-40-35(27)31/h5-6,9-19,21,23,26H,3-4,7-8,20,22,24H2,1-2H3,(H,41,48)(H,42,47)(H,45,46)/b19-14+/t39-/m0/s1
InChIKeyUKQQCQIJEYERBR-NROLHNTRSA-N
MW641.77 g/mol
LogP6.59
Rot. Bonds8

About (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71453951) has the molecular formula C39H39N5O4 and a molecular weight of 641.77 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71453951
Molecular FormulaC39H39N5O4
Molecular Weight641.77 g/mol
Exact Mass641.30
IUPAC Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C39H39N5O4/c1-43-22-20-39(24-43,38(48)41-29-16-12-25(13-17-29)14-19-33(45)46)42-37(47)28-15-18-30-32(23-28)44(2)36(34(30)26-7-3-4-8-26)31-11-5-9-27-10-6-21-40-35(27)31/h5-6,9-19,21,23,26H,3-4,7-8,20,22,24H2,1-2H3,(H,41,48)(H,42,47)(H,45,46)/b19-14+/t39-/m0/s1
InChIKeyUKQQCQIJEYERBR-NROLHNTRSA-N
XLogP6.59
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71453951) is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is UKQQCQIJEYERBR-NROLHNTRSA-N. The full InChI is InChI=1S/C39H39N5O4/c1-43-22-20-39(24-43,38(48)41-29-16-12-25(13-17-29)14-19-33(45)46)42-37(47)28-15-18-30-32(23-28)44(2)36(34(30)26-7-3-4-8-26)31-11-5-9-27-10-6-21-40-35(27)31/h5-6,9-19,21,23,26H,3-4,7-8,20,22,24H2,1-2H3,(H,41,48)(H,42,47)(H,45,46)/b19-14+/t39-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 641.77 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71453951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).