(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide

C29H41N5O6 — CID 167254906

IUPAC(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](C)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H41N5O6/c1-3-8-22(33-26(37)18(2)31-24(35)15-12-19-9-5-4-6-10-19)28(39)34-23(17-20-11-7-16-30-27(20)38)25(36)29(40)32-21-13-14-21/h4-6,9-10,18,20-23H,3,7-8,11-17H2,1-2H3,(H,30,38)(H,31,35)(H,32,40)(H,33,37)(H,34,39)/t18-,20+,22+,23+/m1/s1
InChIKeyPNVSRMBFZLTCMP-VLSUOOLDSA-N
MW555.68 g/mol
LogP0.66
Rot. Bonds15

About (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide

(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide (PubChem CID 167254906) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide
PubChem CID167254906
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Name(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](C)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H41N5O6/c1-3-8-22(33-26(37)18(2)31-24(35)15-12-19-9-5-4-6-10-19)28(39)34-23(17-20-11-7-16-30-27(20)38)25(36)29(40)32-21-13-14-21/h4-6,9-10,18,20-23H,3,7-8,11-17H2,1-2H3,(H,30,38)(H,31,35)(H,32,40)(H,33,37)(H,34,39)/t18-,20+,22+,23+/m1/s1
InChIKeyPNVSRMBFZLTCMP-VLSUOOLDSA-N
XLogP0.66
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide
CID 167255044
(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
CID 167254611
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide
CID 165112129
(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide
CID 175744518
(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide
CID 174217022
(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
CID 127031378
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
CID 167254903
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166684825
trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 174217115
(2R)-2-benzyl-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-fluoro-1H-indol-2-yl)-4-oxobutanamide
CID 164951486

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide (CID 167254906) is (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide is CCC[C@H](NC(=O)[C@@H](C)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide?
The InChIKey is PNVSRMBFZLTCMP-VLSUOOLDSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-3-8-22(33-26(37)18(2)31-24(35)15-12-19-9-5-4-6-10-19)28(39)34-23(17-20-11-7-16-30-27(20)38)25(36)29(40)32-21-13-14-21/h4-6,9-10,18,20-23H,3,7-8,11-17H2,1-2H3,(H,30,38)(H,31,35)(H,32,40)(H,33,37)(H,34,39)/t18-,20+,22+,23+/m1/s1.
What are the key properties of (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide?
(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide has a molecular weight of 555.68 g/mol, XLogP of 0.66, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide is sourced from PubChem (CID 167254906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).