(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide

C30H47N5O6S — CID 143105906

IUPAC(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
SMILESC#CCCCNC(=O)C(=O)C(CCC#C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(CCC)CS(C)=O)C(C)(C)C
InChIInChI=1S/C30H47N5O6S/c1-8-11-13-18-31-27(38)24(36)22(16-12-9-2)33-26(37)23-17-14-19-35(23)28(39)25(30(4,5)6)34-29(40)32-21(15-10-3)20-42(7)41/h1-2,21-23,25H,10-20H2,3-7H3,(H,31,38)(H,33,37)(H2,32,34,40)/t21?,22?,23-,25?,42?/m0/s1
InChIKeyRPKDFZHBXVZAIB-QOPXXLAASA-N
MW605.80 g/mol
LogP1.24
Rot. Bonds16

About (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143105906) has the molecular formula C30H47N5O6S and a molecular weight of 605.80 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
PubChem CID143105906
Molecular FormulaC30H47N5O6S
Molecular Weight605.80 g/mol
Exact Mass605.32
IUPAC Name(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
SMILESC#CCCCNC(=O)C(=O)C(CCC#C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(CCC)CS(C)=O)C(C)(C)C
InChIInChI=1S/C30H47N5O6S/c1-8-11-13-18-31-27(38)24(36)22(16-12-9-2)33-26(37)23-17-14-19-35(23)28(39)25(30(4,5)6)34-29(40)32-21(15-10-3)20-42(7)41/h1-2,21-23,25H,10-20H2,3-7H3,(H,31,38)(H,33,37)(H2,32,34,40)/t21?,22?,23-,25?,42?/m0/s1
InChIKeyRPKDFZHBXVZAIB-QOPXXLAASA-N
XLogP1.24
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.80
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
CID 143357328
(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143105746
cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143354605
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89380415
(2S)-1-[2-[(1-tert-butylsulfinyl-2-methylheptan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-(2-methylsulfanylethylamino)-1,2-dioxohept-6-yn-3-yl]pyrrolidine-2-carboxamide
CID 143106170
[2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 163422707
(1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58814964
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
(2S)-1-[3,3-dimethyl-2-(1-phenylnonan-2-ylcarbamoylamino)butanoyl]-N-(2,3-dioxoheptan-4-yl)pyrrolidine-2-carboxamide
CID 143355220
1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143106058
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
CID 162178931

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide (CID 143105906) is (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide is C#CCCCNC(=O)C(=O)C(CCC#C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(CCC)CS(C)=O)C(C)(C)C.
What is the InChIKey of (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RPKDFZHBXVZAIB-QOPXXLAASA-N. The full InChI is InChI=1S/C30H47N5O6S/c1-8-11-13-18-31-27(38)24(36)22(16-12-9-2)33-26(37)23-17-14-19-35(23)28(39)25(30(4,5)6)34-29(40)32-21(15-10-3)20-42(7)41/h1-2,21-23,25H,10-20H2,3-7H3,(H,31,38)(H,33,37)(H2,32,34,40)/t21?,22?,23-,25?,42?/m0/s1.
What are the key properties of (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 605.80 g/mol, XLogP of 1.24, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,3-dimethyl-2-(1-methylsulfinylpentan-2-ylcarbamoylamino)butanoyl]-N-[1,2-dioxo-1-(pent-4-ynylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143105906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).