(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid

C27H35ClN6O3 — CID 157048990

About (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid

(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid (PubChem CID 157048990) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
• PubChem CID: 157048990
• Molecular Formula: C27H35ClN6O3
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.25
• IUPAC Name: (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
• SMILES: C[C@@H](CC(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C27H35ClN6O3/c1-18(13-26(35)36)32-19-5-7-20(8-6-19)33-25-14-21(22(28)15-30-25)23-3-2-4-24(34-23)31-17-27(16-29)9-11-37-12-10-27/h2-4,14-15,18-20,32H,5-13,17H2,1H3,(H,30,33)(H,31,34)(H,35,36)/t18-,19?,20?/m0/s1
• InChIKey: KREBRQSJDJFKTA-HDYDNRTBSA-N
• XLogP: 4.71
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid?

The IUPAC name of (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid (CID 157048990) is (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid.

What is the SMILES notation for (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid?

The canonical SMILES for (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid?

The InChIKey is KREBRQSJDJFKTA-HDYDNRTBSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-18(13-26(35)36)32-19-5-7-20(8-6-19)33-25-14-21(22(28)15-30-25)23-3-2-4-24(34-23)31-17-27(16-29)9-11-37-12-10-27/h2-4,14-15,18-20,32H,5-13,17H2,1H3,(H,30,33)(H,31,34)(H,35,36)/t18-,19?,20?/m0/s1.

What are the key properties of (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid?

(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid has a molecular weight of 527.07 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid is sourced from PubChem (CID 157048990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).