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

C28H39FN4O5 — CID 162515920

IUPAC(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1cccc(F)c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b11-10+/t20-,22-,23-,25-/m0/s1
InChIKeyBSFWLBHHPMJDFU-OJKQOYALSA-N
MW530.64 g/mol
LogP2.11
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162515920) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
PubChem CID162515920
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1cccc(F)c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b11-10+/t20-,22-,23-,25-/m0/s1
InChIKeyBSFWLBHHPMJDFU-OJKQOYALSA-N
XLogP2.11
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 52.11
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)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 162515920) is (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1cccc(F)c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is BSFWLBHHPMJDFU-OJKQOYALSA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b11-10+/t20-,22-,23-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 530.64 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162515920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).