2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid

C30H41ClN6O4 — CID 157049104

IUPAC2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
SMILESC[C@H](COC(C)(C)C(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C30H41ClN6O4/c1-20(17-41-29(2,3)28(38)39)35-21-7-9-22(10-8-21)36-27-15-23(24(31)16-33-27)25-5-4-6-26(37-25)34-19-30(18-32)11-13-40-14-12-30/h4-6,15-16,20-22,35H,7-14,17,19H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t20-,21?,22?/m1/s1
InChIKeyKDZKEQZMPRMEIL-ITAUSPCMSA-N
MW585.15 g/mol
LogP5.11
Rot. Bonds12

About 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid

2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid (PubChem CID 157049104) has the molecular formula C30H41ClN6O4 and a molecular weight of 585.15 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
PubChem CID157049104
Molecular FormulaC30H41ClN6O4
Molecular Weight585.15 g/mol
Exact Mass584.29
IUPAC Name2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
SMILESC[C@H](COC(C)(C)C(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C30H41ClN6O4/c1-20(17-41-29(2,3)28(38)39)35-21-7-9-22(10-8-21)36-27-15-23(24(31)16-33-27)25-5-4-6-26(37-25)34-19-30(18-32)11-13-40-14-12-30/h4-6,15-16,20-22,35H,7-14,17,19H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t20-,21?,22?/m1/s1
InChIKeyKDZKEQZMPRMEIL-ITAUSPCMSA-N
XLogP5.11
TPSA141.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid (CID 157049104) is 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid is C[C@H](COC(C)(C)C(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid?
The InChIKey is KDZKEQZMPRMEIL-ITAUSPCMSA-N. The full InChI is InChI=1S/C30H41ClN6O4/c1-20(17-41-29(2,3)28(38)39)35-21-7-9-22(10-8-21)36-27-15-23(24(31)16-33-27)25-5-4-6-26(37-25)34-19-30(18-32)11-13-40-14-12-30/h4-6,15-16,20-22,35H,7-14,17,19H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t20-,21?,22?/m1/s1.
What are the key properties of 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid?
2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid has a molecular weight of 585.15 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid is sourced from PubChem (CID 157049104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).