N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C32H57N5O7S — CID 70318681

IUPACN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CCC(C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C32H57N5O7S/c1-18(2)22(17-45(43,44)32(9,10)11)35-29(42)36-25(31(6,7)8)28(41)37-15-14-20(30(3,4)5)23(37)27(40)34-21(16-19-12-13-19)24(38)26(33)39/h18-23,25H,12-17H2,1-11H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20?,21?,22-,23?,25-/m1/s1
InChIKeyDGTVRHBQMHFJSB-HCPUADIRSA-N
MW655.90 g/mol
LogP2.54
Rot. Bonds12

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70318681) has the molecular formula C32H57N5O7S and a molecular weight of 655.90 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70318681
Molecular FormulaC32H57N5O7S
Molecular Weight655.90 g/mol
Exact Mass655.40
IUPAC NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CCC(C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C32H57N5O7S/c1-18(2)22(17-45(43,44)32(9,10)11)35-29(42)36-25(31(6,7)8)28(41)37-15-14-20(30(3,4)5)23(37)27(40)34-21(16-19-12-13-19)24(38)26(33)39/h18-23,25H,12-17H2,1-11H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20?,21?,22-,23?,25-/m1/s1
InChIKeyDGTVRHBQMHFJSB-HCPUADIRSA-N
XLogP2.54
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.90
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70318681) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CCC(C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DGTVRHBQMHFJSB-HCPUADIRSA-N. The full InChI is InChI=1S/C32H57N5O7S/c1-18(2)22(17-45(43,44)32(9,10)11)35-29(42)36-25(31(6,7)8)28(41)37-15-14-20(30(3,4)5)23(37)27(40)34-21(16-19-12-13-19)24(38)26(33)39/h18-23,25H,12-17H2,1-11H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20?,21?,22-,23?,25-/m1/s1.
What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 655.90 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70318681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).