2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid

C27H27N5O6S2 — CID 165105991

IUPAC2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid
SMILESCc1cc(C(=O)NCC(=O)Cc2nc(-c3cccc(-c4ccnc(N(C)CC(=O)O)c4)c3)cs2)cn1S(C)(=O)=O
InChIInChI=1S/C27H27N5O6S2/c1-17-9-21(14-32(17)40(3,37)38)27(36)29-13-22(33)12-25-30-23(16-39-25)20-6-4-5-18(10-20)19-7-8-28-24(11-19)31(2)15-26(34)35/h4-11,14,16H,12-13,15H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyZDDKIBWUWNOBGX-UHFFFAOYSA-N
MW581.68 g/mol
LogP2.85
Rot. Bonds11

About 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid

2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid (PubChem CID 165105991) has the molecular formula C27H27N5O6S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid
PubChem CID165105991
Molecular FormulaC27H27N5O6S2
Molecular Weight581.68 g/mol
Exact Mass581.14
IUPAC Name2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid
SMILESCc1cc(C(=O)NCC(=O)Cc2nc(-c3cccc(-c4ccnc(N(C)CC(=O)O)c4)c3)cs2)cn1S(C)(=O)=O
InChIInChI=1S/C27H27N5O6S2/c1-17-9-21(14-32(17)40(3,37)38)27(36)29-13-22(33)12-25-30-23(16-39-25)20-6-4-5-18(10-20)19-7-8-28-24(11-19)31(2)15-26(34)35/h4-11,14,16H,12-13,15H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyZDDKIBWUWNOBGX-UHFFFAOYSA-N
XLogP2.85
TPSA151.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 164997291
3-methylsulfonyl-N-[2-oxo-3-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propyl]benzamide
CID 159737343
3-methylsulfonyl-N-[2-oxo-3-[4-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide
CID 160842834
5-chloro-N-[3-[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 164980347
N-[2-[[4-[3-[2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-methylsulfonylpyrrole-3-carboxamide
CID 156819890
N-[2-oxo-3-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]propyl]-1H-indazole-5-carboxamide
CID 159882181
[2-[[4-[3-[2-[acetyl(methyl)amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamic acid
CID 155026592
1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide
CID 154668167
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide
CID 155026406
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668020
1-amino-3-[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 164964094
N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155036825

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid (CID 165105991) is 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid is Cc1cc(C(=O)NCC(=O)Cc2nc(-c3cccc(-c4ccnc(N(C)CC(=O)O)c4)c3)cs2)cn1S(C)(=O)=O.
What is the InChIKey of 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZDDKIBWUWNOBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S2/c1-17-9-21(14-32(17)40(3,37)38)27(36)29-13-22(33)12-25-30-23(16-39-25)20-6-4-5-18(10-20)19-7-8-28-24(11-19)31(2)15-26(34)35/h4-11,14,16H,12-13,15H2,1-3H3,(H,29,36)(H,34,35).
What are the key properties of 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid?
2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 581.68 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 165105991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).