methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate

C25H35N3O6 — CID 10504668

IUPACmethyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate
SMILESC=CC[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)OC)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6/c1-6-10-20-23(30)28(21(15-17(2)3)24(31)33-5)14-13-27(20)22(29)18(4)26-25(32)34-16-19-11-8-7-9-12-19/h6-9,11-12,17-18,20-21H,1,10,13-16H2,2-5H3,(H,26,32)/t18-,20-,21-/m0/s1
InChIKeyPPVJWTAJGWHHDJ-JBACZVJFSA-N
MW473.57 g/mol
LogP2.50
Rot. Bonds10

About methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate

methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate (PubChem CID 10504668) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate
PubChem CID10504668
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Namemethyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate
SMILESC=CC[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)OC)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6/c1-6-10-20-23(30)28(21(15-17(2)3)24(31)33-5)14-13-27(20)22(29)18(4)26-25(32)34-16-19-11-8-7-9-12-19/h6-9,11-12,17-18,20-21H,1,10,13-16H2,2-5H3,(H,26,32)/t18-,20-,21-/m0/s1
InChIKeyPPVJWTAJGWHHDJ-JBACZVJFSA-N
XLogP2.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
CID 21200229
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate (CID 10504668) is methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate is C=CC[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)OC)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate?
The InChIKey is PPVJWTAJGWHHDJ-JBACZVJFSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-6-10-20-23(30)28(21(15-17(2)3)24(31)33-5)14-13-27(20)22(29)18(4)26-25(32)34-16-19-11-8-7-9-12-19/h6-9,11-12,17-18,20-21H,1,10,13-16H2,2-5H3,(H,26,32)/t18-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate?
methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate has a molecular weight of 473.57 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(3S)-2-oxo-4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3-prop-2-enylpiperazin-1-yl]pentanoate is sourced from PubChem (CID 10504668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).