(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

C31H48N4O5 — CID 173233176

IUPAC(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
SMILESCC(C)CN(NC(=O)[C@H](CC1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N
InChIInChI=1S/C31H48N4O5/c1-22(2)21-35(31(38)23(3)32)33-29(36)27(20-25-14-7-8-15-25)26(17-11-16-24-12-5-4-6-13-24)30(37)34-40-28-18-9-10-19-39-28/h4-6,11-13,16,22-23,25-28H,7-10,14-15,17-21,32H2,1-3H3,(H,33,36)(H,34,37)/t23-,26+,27-,28?/m1/s1
InChIKeyPUVWBVOWZQIRLT-VFBRVJQMSA-N
MW556.75 g/mol
LogP4.34
Rot. Bonds13

About (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (PubChem CID 173233176) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
PubChem CID173233176
Molecular FormulaC31H48N4O5
Molecular Weight556.75 g/mol
Exact Mass556.36
IUPAC Name(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
SMILESCC(C)CN(NC(=O)[C@H](CC1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N
InChIInChI=1S/C31H48N4O5/c1-22(2)21-35(31(38)23(3)32)33-29(36)27(20-25-14-7-8-15-25)26(17-11-16-24-12-5-4-6-13-24)30(37)34-40-28-18-9-10-19-39-28/h4-6,11-13,16,22-23,25-28H,7-10,14-15,17-21,32H2,1-3H3,(H,33,36)(H,34,37)/t23-,26+,27-,28?/m1/s1
InChIKeyPUVWBVOWZQIRLT-VFBRVJQMSA-N
XLogP4.34
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
CID 139917394
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173232881
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173231659
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233139
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The IUPAC name of (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (CID 173233176) is (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.
What is the SMILES notation for (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The canonical SMILES for (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is CC(C)CN(NC(=O)[C@H](CC1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N.
What is the InChIKey of (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The InChIKey is PUVWBVOWZQIRLT-VFBRVJQMSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-22(2)21-35(31(38)23(3)32)33-29(36)27(20-25-14-7-8-15-25)26(17-11-16-24-12-5-4-6-13-24)30(37)34-40-28-18-9-10-19-39-28/h4-6,11-13,16,22-23,25-28H,7-10,14-15,17-21,32H2,1-3H3,(H,33,36)(H,34,37)/t23-,26+,27-,28?/m1/s1.
What are the key properties of (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide has a molecular weight of 556.75 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is sourced from PubChem (CID 173233176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).