(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide

C33H50N6O6S — CID 143351727

IUPAC(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SCC1CC1
InChIInChI=1S/C33H50N6O6S/c1-8-15-34-29(43)26(41)30(46-19-22-12-13-22)37-28(42)25-21(4)14-17-39(25)31(44)27(33(5,6)7)36-32(45)35-23(20(2)3)18-38-16-10-9-11-24(38)40/h8-11,16,20-23,25,27,30H,1,12-15,17-19H2,2-7H3,(H,34,43)(H,37,42)(H2,35,36,45)/t21-,23+,25-,27+,30?/m0/s1
InChIKeyWCRPRUISRILLIY-HECBHVMVSA-N
MW658.87 g/mol
LogP2.28
Rot. Bonds15

About (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide

(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143351727) has the molecular formula C33H50N6O6S and a molecular weight of 658.87 g/mol. Its IUPAC name is (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide
PubChem CID143351727
Molecular FormulaC33H50N6O6S
Molecular Weight658.87 g/mol
Exact Mass658.35
IUPAC Name(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SCC1CC1
InChIInChI=1S/C33H50N6O6S/c1-8-15-34-29(43)26(41)30(46-19-22-12-13-22)37-28(42)25-21(4)14-17-39(25)31(44)27(33(5,6)7)36-32(45)35-23(20(2)3)18-38-16-10-9-11-24(38)40/h8-11,16,20-23,25,27,30H,1,12-15,17-19H2,2-7H3,(H,34,43)(H,37,42)(H2,35,36,45)/t21-,23+,25-,27+,30?/m0/s1
InChIKeyWCRPRUISRILLIY-HECBHVMVSA-N
XLogP2.28
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide (CID 143351727) is (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SCC1CC1.
What is the InChIKey of (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is WCRPRUISRILLIY-HECBHVMVSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-8-15-34-29(43)26(41)30(46-19-22-12-13-22)37-28(42)25-21(4)14-17-39(25)31(44)27(33(5,6)7)36-32(45)35-23(20(2)3)18-38-16-10-9-11-24(38)40/h8-11,16,20-23,25,27,30H,1,12-15,17-19H2,2-7H3,(H,34,43)(H,37,42)(H2,35,36,45)/t21-,23+,25-,27+,30?/m0/s1.
What are the key properties of (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide?
(2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 658.87 g/mol, XLogP of 2.28, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[1-(cyclopropylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143351727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).