4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide

About 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide

4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide (PubChem CID 174229522) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name	4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide
PubChem CID	174229522
Molecular Formula	C27H31ClN6O3S
Molecular Weight	555.10 g/mol
Exact Mass	554.19
IUPAC Name	4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide
SMILES	Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)Nc2ccnc(C(N)=O)c2)s1
InChI	InChI=1S/C27H31ClN6O3S/c1-16-21(12-19(28)14-31-16)32-17(2)24-7-8-25(38-24)34(15-35)23(11-18-5-3-4-6-18)27(37)33-20-9-10-30-22(13-20)26(29)36/h7-10,12-15,17-18,23,32H,3-6,11H2,1-2H3,(H2,29,36)(H,30,33,37)/t17-,23-/m0/s1
InChIKey	DFFLQEHQYBHANF-SBUREZEXSA-N
XLogP	5.32
TPSA	130.31 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide (CID 174229522) is 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)Nc2ccnc(C(N)=O)c2)s1.

What is the InChIKey of 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide?

The InChIKey is DFFLQEHQYBHANF-SBUREZEXSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-16-21(12-19(28)14-31-16)32-17(2)24-7-8-25(38-24)34(15-35)23(11-18-5-3-4-6-18)27(37)33-20-9-10-30-22(13-20)26(29)36/h7-10,12-15,17-18,23,32H,3-6,11H2,1-2H3,(H2,29,36)(H,30,33,37)/t17-,23-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide?

4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentylpropanoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 174229522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).