(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide

C30H45N5O6 — CID 167255090

IUPAC(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C30H45N5O6/c1-5-9-21(33-27(39)23(35-29(41)30(2,3)4)16-18-10-7-6-8-11-18)26(38)34-22(17-19-14-15-31-25(19)37)24(36)28(40)32-20-12-13-20/h6-8,10-11,19-23,25,31,37H,5,9,12-17H2,1-4H3,(H,32,40)(H,33,39)(H,34,38)(H,35,41)/t19-,21-,22-,23+,25?/m0/s1
InChIKeyFZPIXJFDDUDYEZ-RWFLBXMYSA-N
MW571.72 g/mol
LogP0.70
Rot. Bonds14

About (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide

(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide (PubChem CID 167255090) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide
PubChem CID167255090
Molecular FormulaC30H45N5O6
Molecular Weight571.72 g/mol
Exact Mass571.34
IUPAC Name(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C30H45N5O6/c1-5-9-21(33-27(39)23(35-29(41)30(2,3)4)16-18-10-7-6-8-11-18)26(38)34-22(17-19-14-15-31-25(19)37)24(36)28(40)32-20-12-13-20/h6-8,10-11,19-23,25,31,37H,5,9,12-17H2,1-4H3,(H,32,40)(H,33,39)(H,34,38)(H,35,41)/t19-,21-,22-,23+,25?/m0/s1
InChIKeyFZPIXJFDDUDYEZ-RWFLBXMYSA-N
XLogP0.70
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide with MolForge

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Related Compounds

(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
methyl 3-(2-hydroxypyrrolidin-3-yl)-2-[[2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]propanoate
CID 123771201
(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-[(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
(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
2,2-dimethyl-N-[1-oxo-3-phenyl-1-(1-phenylethylamino)propan-2-yl]propanamide
CID 59684320
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 142118622
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 139578370
(2S)-N-cyclopropyl-2-[[(2R)-2-methylsulfanylpropanoyl]amino]-3-phenylpropanamide
CID 95291680
2-[(2-phenylacetyl)amino]-N-(thian-4-yl)pentanamide
CID 56788135

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide (CID 167255090) is (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide is CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1O)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide?
The InChIKey is FZPIXJFDDUDYEZ-RWFLBXMYSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-5-9-21(33-27(39)23(35-29(41)30(2,3)4)16-18-10-7-6-8-11-18)26(38)34-22(17-19-14-15-31-25(19)37)24(36)28(40)32-20-12-13-20/h6-8,10-11,19-23,25,31,37H,5,9,12-17H2,1-4H3,(H,32,40)(H,33,39)(H,34,38)(H,35,41)/t19-,21-,22-,23+,25?/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide?
(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 571.72 g/mol, XLogP of 0.70, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 167255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).