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

C32H55N5O5S — CID 70321583

IUPACN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCSCC1(NC(=O)N[C@H](C(=O)N2CCC(C(C)(C)C)C2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C32H55N5O5S/c1-8-43-19-32(15-10-9-11-16-32)36-29(42)35-25(31(5,6)7)28(41)37-17-14-21(30(2,3)4)23(37)27(40)34-22(18-20-12-13-20)24(38)26(33)39/h20-23,25H,8-19H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t21?,22?,23?,25-/m1/s1
InChIKeyATUQDNJNWOMORU-HBSCBHPYSA-N
MW621.89 g/mol
LogP3.76
Rot. Bonds12

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

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70321583) has the molecular formula C32H55N5O5S and a molecular weight of 621.89 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70321583
Molecular FormulaC32H55N5O5S
Molecular Weight621.89 g/mol
Exact Mass621.39
IUPAC NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCSCC1(NC(=O)N[C@H](C(=O)N2CCC(C(C)(C)C)C2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C32H55N5O5S/c1-8-43-19-32(15-10-9-11-16-32)36-29(42)35-25(31(5,6)7)28(41)37-17-14-21(30(2,3)4)23(37)27(40)34-22(18-20-12-13-20)24(38)26(33)39/h20-23,25H,8-19H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t21?,22?,23?,25-/m1/s1
InChIKeyATUQDNJNWOMORU-HBSCBHPYSA-N
XLogP3.76
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.89
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]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

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-[[1-(ethylsulfanylmethyl)cyclohexyl]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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70321583) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]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-[[1-(ethylsulfanylmethyl)cyclohexyl]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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCSCC1(NC(=O)N[C@H](C(=O)N2CCC(C(C)(C)C)C2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1.
What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ATUQDNJNWOMORU-HBSCBHPYSA-N. The full InChI is InChI=1S/C32H55N5O5S/c1-8-43-19-32(15-10-9-11-16-32)36-29(42)35-25(31(5,6)7)28(41)37-17-14-21(30(2,3)4)23(37)27(40)34-22(18-20-12-13-20)24(38)26(33)39/h20-23,25H,8-19H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t21?,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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 621.89 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[1-(ethylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70321583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).