N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide

C16H24N4O4S — CID 143403801

IUPACN-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
SMILESC=CCC(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1
InChIInChI=1S/C16H24N4O4S/c1-2-4-12(15(23)19-25-11-6-7-11)18-16(24)13-5-3-8-20(13)14(22)9-17-10-21/h2,10-13H,1,3-9H2,(H,17,21)(H,18,24)(H,19,23)
InChIKeyMVRRWKLIGAHSAL-UHFFFAOYSA-N
MW368.46 g/mol
LogP-0.29
Rot. Bonds10

About N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide

N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide (PubChem CID 143403801) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
PubChem CID143403801
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC NameN-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
SMILESC=CCC(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1
InChIInChI=1S/C16H24N4O4S/c1-2-4-12(15(23)19-25-11-6-7-11)18-16(24)13-5-3-8-20(13)14(22)9-17-10-21/h2,10-13H,1,3-9H2,(H,17,21)(H,18,24)(H,19,23)
InChIKeyMVRRWKLIGAHSAL-UHFFFAOYSA-N
XLogP-0.29
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886
ethyl 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pent-4-enoate
CID 143815717
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
cyclohexane;N-[(3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;7-(5-methoxyhexyl)-2H-isoquinolin-1-one
CID 143403873
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443
N-[(2R)-1-(cyclopropylsulfanylamino)-2-methyl-1-oxopent-4-en-2-yl]-1-[(2S)-2-formamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143661603
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxamide
CID 79285269
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18490545
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143688961

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide (CID 143403801) is N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide is C=CCC(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1.
What is the InChIKey of N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The InChIKey is MVRRWKLIGAHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-2-4-12(15(23)19-25-11-6-7-11)18-16(24)13-5-3-8-20(13)14(22)9-17-10-21/h2,10-13H,1,3-9H2,(H,17,21)(H,18,24)(H,19,23).
What are the key properties of N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of -0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143403801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).