(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

C28H42N4O5 — CID 162515907

IUPAC(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-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)CCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H42N4O5/c1-18(2)15-23(27(36)30-22(17-33)16-21-11-8-14-29-26(21)35)31-28(37)25(19(3)4)32-24(34)13-12-20-9-6-5-7-10-20/h5-7,9-10,17-19,21-23,25H,8,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,34)/t21-,22-,23-,25-/m0/s1
InChIKeyXJLZXUAMAOFTAO-LCXINAFSSA-N
MW514.67 g/mol
LogP1.89
Rot. Bonds14

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

(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162515907) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
PubChem CID162515907
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-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)CCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H42N4O5/c1-18(2)15-23(27(36)30-22(17-33)16-21-11-8-14-29-26(21)35)31-28(37)25(19(3)4)32-24(34)13-12-20-9-6-5-7-10-20/h5-7,9-10,17-19,21-23,25H,8,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,34)/t21-,22-,23-,25-/m0/s1
InChIKeyXJLZXUAMAOFTAO-LCXINAFSSA-N
XLogP1.89
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide with MolForge

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Related Compounds

Efegatran
CID 122267
Antineoplaston A10
CID 56260
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Cyclo(-Gly-Phe)
CID 7076549
Leucyl-phenylalanine amide
CID 3082491
Mmp inhibitor III
CID 4219
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide
CID 5496920
Ac-Phe-Phe-NH2
CID 11100291
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
Sansalvamide A amide
CID 11490180

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 162515907) is (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butanoyl]amino]-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)CCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is XJLZXUAMAOFTAO-LCXINAFSSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-18(2)15-23(27(36)30-22(17-33)16-21-11-8-14-29-26(21)35)31-28(37)25(19(3)4)32-24(34)13-12-20-9-6-5-7-10-20/h5-7,9-10,17-19,21-23,25H,8,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,34)/t21-,22-,23-,25-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 514.67 g/mol, XLogP of 1.89, 14 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-(3-phenylpropanoylamino)butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162515907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).