(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

C29H42N4O5 — CID 162515922

IUPAC(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIInChI=1S/C29H42N4O5/c1-18(2)15-24(28(37)31-23(17-34)16-22-7-6-14-30-27(22)36)32-29(38)26(19(3)4)33-25(35)13-12-21-10-8-20(5)9-11-21/h8-13,17-19,22-24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-12+/t22-,23-,24-,26-/m0/s1
InChIKeyQSIVDNLIQZZKPL-YGIXKJNTSA-N
MW526.68 g/mol
LogP2.28
Rot. Bonds13

About (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162515922) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
PubChem CID162515922
Molecular FormulaC29H42N4O5
Molecular Weight526.68 g/mol
Exact Mass526.32
IUPAC Name(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIInChI=1S/C29H42N4O5/c1-18(2)15-24(28(37)31-23(17-34)16-22-7-6-14-30-27(22)36)32-29(38)26(19(3)4)33-25(35)13-12-21-10-8-20(5)9-11-21/h8-13,17-19,22-24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-12+/t22-,23-,24-,26-/m0/s1
InChIKeyQSIVDNLIQZZKPL-YGIXKJNTSA-N
XLogP2.28
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 162515922) is (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is Cc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is QSIVDNLIQZZKPL-YGIXKJNTSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-18(2)15-24(28(37)31-23(17-34)16-22-7-6-14-30-27(22)36)32-29(38)26(19(3)4)33-25(35)13-12-21-10-8-20(5)9-11-21/h8-13,17-19,22-24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-12+/t22-,23-,24-,26-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 526.68 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162515922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).