[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate

C30H43ClN6O4 — CID 143141159

IUPAC[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate
SMILESCCC(CCCO)Nc1ncc(C)c(C(/C=C/C(=O)N[C@H](COC(=O)C(NC)C(C)C)c2cccc(Cl)c2)=C/N)n1
InChIInChI=1S/C30H43ClN6O4/c1-6-24(11-8-14-38)35-30-34-17-20(4)28(37-30)22(16-32)12-13-26(39)36-25(21-9-7-10-23(31)15-21)18-41-29(40)27(33-5)19(2)3/h7,9-10,12-13,15-17,19,24-25,27,33,38H,6,8,11,14,18,32H2,1-5H3,(H,36,39)(H,34,35,37)/b13-12+,22-16+/t24?,25-,27?/m1/s1
InChIKeySRCDBBSCKYKEMO-FMKTVLPCSA-N
MW587.17 g/mol
LogP3.90
Rot. Bonds16

About [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate

[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate (PubChem CID 143141159) has the molecular formula C30H43ClN6O4 and a molecular weight of 587.17 g/mol. Its IUPAC name is [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate
PubChem CID143141159
Molecular FormulaC30H43ClN6O4
Molecular Weight587.17 g/mol
Exact Mass586.30
IUPAC Name[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate
SMILESCCC(CCCO)Nc1ncc(C)c(C(/C=C/C(=O)N[C@H](COC(=O)C(NC)C(C)C)c2cccc(Cl)c2)=C/N)n1
InChIInChI=1S/C30H43ClN6O4/c1-6-24(11-8-14-38)35-30-34-17-20(4)28(37-30)22(16-32)12-13-26(39)36-25(21-9-7-10-23(31)15-21)18-41-29(40)27(33-5)19(2)3/h7,9-10,12-13,15-17,19,24-25,27,33,38H,6,8,11,14,18,32H2,1-5H3,(H,36,39)(H,34,35,37)/b13-12+,22-16+/t24?,25-,27?/m1/s1
InChIKeySRCDBBSCKYKEMO-FMKTVLPCSA-N
XLogP3.90
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.17
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
CID 91899413
[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
CID 68852948
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
CID 11613409
4-[(2S)-2-[[4-[5-[[(1S)-2-(3-carboxylatopropanoyloxy)-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-oxobutanoate
CID 91899408
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
CID 140757792
(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol
CID 156542149
(2R)-2-amino-N-[1-(3-chlorophenyl)propyl]-3-methylbutanamide
CID 79011821
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 159214294
4-(3-chlorophenyl)-4-(ethylamino)butan-1-ol
CID 69402715

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate?
The IUPAC name of [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate (CID 143141159) is [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate?
The canonical SMILES for [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate is CCC(CCCO)Nc1ncc(C)c(C(/C=C/C(=O)N[C@H](COC(=O)C(NC)C(C)C)c2cccc(Cl)c2)=C/N)n1.
What is the InChIKey of [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate?
The InChIKey is SRCDBBSCKYKEMO-FMKTVLPCSA-N. The full InChI is InChI=1S/C30H43ClN6O4/c1-6-24(11-8-14-38)35-30-34-17-20(4)28(37-30)22(16-32)12-13-26(39)36-25(21-9-7-10-23(31)15-21)18-41-29(40)27(33-5)19(2)3/h7,9-10,12-13,15-17,19,24-25,27,33,38H,6,8,11,14,18,32H2,1-5H3,(H,36,39)(H,34,35,37)/b13-12+,22-16+/t24?,25-,27?/m1/s1.
What are the key properties of [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate?
[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate has a molecular weight of 587.17 g/mol, XLogP of 3.90, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 143141159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).