(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C34H37N5O4S — CID 71461108

IUPAC(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1
InChIInChI=1S/C34H37N5O4S/c1-21-35-27(19-44-21)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)39(31)3)32(42)37-34(16-17-38(2)20-34)33(43)36-25-12-8-22(9-13-25)10-15-29(40)41/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/b15-10+/t34-/m0/s1
InChIKeyYESQBMKZLNZJAE-JJWGZSDKSA-N
MW611.77 g/mol
LogP5.81
Rot. Bonds8

About (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71461108) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-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-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71461108
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1
InChIInChI=1S/C34H37N5O4S/c1-21-35-27(19-44-21)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)39(31)3)32(42)37-34(16-17-38(2)20-34)33(43)36-25-12-8-22(9-13-25)10-15-29(40)41/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/b15-10+/t34-/m0/s1
InChIKeyYESQBMKZLNZJAE-JJWGZSDKSA-N
XLogP5.81
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(2-methyl-1,3-thiazol-4-yl)indole-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-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71461108) is (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-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-(2-methyl-1,3-thiazol-4-yl)indole-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-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is YESQBMKZLNZJAE-JJWGZSDKSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-21-35-27(19-44-21)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)39(31)3)32(42)37-34(16-17-38(2)20-34)33(43)36-25-12-8-22(9-13-25)10-15-29(40)41/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/b15-10+/t34-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 611.77 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).