4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C29H31ClN4O4S — CID 67210391

IUPAC4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCC3=O)nc2)cs1
InChIInChI=1S/C29H31ClN4O4S/c1-33(28(38)20(14-27(36)37)13-18-5-2-3-6-18)29-32-24(17-39-29)23-15-21(30)9-10-22(23)19-8-11-25(31-16-19)34-12-4-7-26(34)35/h8-11,15-18,20H,2-7,12-14H2,1H3,(H,36,37)
InChIKeyKWYUBSDGLQDCRN-UHFFFAOYSA-N
MW567.11 g/mol
LogP6.29
Rot. Bonds9

About 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67210391) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
PubChem CID67210391
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Name4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCC3=O)nc2)cs1
InChIInChI=1S/C29H31ClN4O4S/c1-33(28(38)20(14-27(36)37)13-18-5-2-3-6-18)29-32-24(17-39-29)23-15-21(30)9-10-22(23)19-8-11-25(31-16-19)34-12-4-7-26(34)35/h8-11,15-18,20H,2-7,12-14H2,1H3,(H,36,37)
InChIKeyKWYUBSDGLQDCRN-UHFFFAOYSA-N
XLogP6.29
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67210391) is 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCC3=O)nc2)cs1.
What is the InChIKey of 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The InChIKey is KWYUBSDGLQDCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-33(28(38)20(14-27(36)37)13-18-5-2-3-6-18)29-32-24(17-39-29)23-15-21(30)9-10-22(23)19-8-11-25(31-16-19)34-12-4-7-26(34)35/h8-11,15-18,20H,2-7,12-14H2,1H3,(H,36,37).
What are the key properties of 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 567.11 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).