(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C32H50N6O7S — CID 143357450

IUPAC(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C32H50N6O7S/c1-20(2)24(19-37(6)46(44,45)22-14-8-7-9-15-22)35-31(43)36-27(32(3,4)5)30(42)38-17-11-16-25(38)29(41)34-23(26(39)28(33)40)18-21-12-10-13-21/h7-9,14-15,20-21,23-25,27H,10-13,16-19H2,1-6H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t23?,24-,25+,27-/m1/s1
InChIKeyMLLGZVABTCPNSW-KYBWCXKNSA-N
MW662.85 g/mol
LogP1.77
Rot. Bonds14

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143357450) has the molecular formula C32H50N6O7S and a molecular weight of 662.85 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143357450
Molecular FormulaC32H50N6O7S
Molecular Weight662.85 g/mol
Exact Mass662.35
IUPAC Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C32H50N6O7S/c1-20(2)24(19-37(6)46(44,45)22-14-8-7-9-15-22)35-31(43)36-27(32(3,4)5)30(42)38-17-11-16-25(38)29(41)34-23(26(39)28(33)40)18-21-12-10-13-21/h7-9,14-15,20-21,23-25,27H,10-13,16-19H2,1-6H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t23?,24-,25+,27-/m1/s1
InChIKeyMLLGZVABTCPNSW-KYBWCXKNSA-N
XLogP1.77
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.85
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143357450) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MLLGZVABTCPNSW-KYBWCXKNSA-N. The full InChI is InChI=1S/C32H50N6O7S/c1-20(2)24(19-37(6)46(44,45)22-14-8-7-9-15-22)35-31(43)36-27(32(3,4)5)30(42)38-17-11-16-25(38)29(41)34-23(26(39)28(33)40)18-21-12-10-13-21/h7-9,14-15,20-21,23-25,27H,10-13,16-19H2,1-6H3,(H2,33,40)(H,34,41)(H2,35,36,43)/t23?,24-,25+,27-/m1/s1.
What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 662.85 g/mol, XLogP of 1.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143357450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).