4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid

C31H42N4O8 — CID 90876921

IUPAC4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccn1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H42N4O8/c1-20(2)17-25(29(39)40)34-28(38)24(18-22-13-9-10-16-32-22)33-27(37)23(14-15-26(36)43-31(3,4)5)35-30(41)42-19-21-11-7-6-8-12-21/h6-13,16,20,23-25H,14-15,17-19H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)
InChIKeyICELMKKGUALMNX-UHFFFAOYSA-N
MW598.70 g/mol
LogP3.14
Rot. Bonds15

About 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid

4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid (PubChem CID 90876921) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
PubChem CID90876921
Molecular FormulaC31H42N4O8
Molecular Weight598.70 g/mol
Exact Mass598.30
IUPAC Name4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccn1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H42N4O8/c1-20(2)17-25(29(39)40)34-28(38)24(18-22-13-9-10-16-32-22)33-27(37)23(14-15-26(36)43-31(3,4)5)35-30(41)42-19-21-11-7-6-8-12-21/h6-13,16,20,23-25H,14-15,17-19H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)
InChIKeyICELMKKGUALMNX-UHFFFAOYSA-N
XLogP3.14
TPSA173.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67934595
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid (CID 90876921) is 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccn1)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid?
The InChIKey is ICELMKKGUALMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-20(2)17-25(29(39)40)34-28(38)24(18-22-13-9-10-16-32-22)33-27(37)23(14-15-26(36)43-31(3,4)5)35-30(41)42-19-21-11-7-6-8-12-21/h6-13,16,20,23-25H,14-15,17-19H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40).
What are the key properties of 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid?
4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid has a molecular weight of 598.70 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 90876921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).