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

C31H53N5O5S — CID 70320975

IUPACN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCSCC1(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/C31H53N5O5S/c1-29(2,3)20-13-16-36(22(20)26(39)33-21(17-19-11-12-19)23(37)25(32)38)27(40)24(30(4,5)6)34-28(41)35-31(18-42-7)14-9-8-10-15-31/h19-22,24H,8-18H2,1-7H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20?,21?,22?,24-/m1/s1
InChIKeyFTCUAWLDLZIVHF-XRCKSUEFSA-N
MW607.86 g/mol
LogP3.37
Rot. Bonds11

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

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70320975) has the molecular formula C31H53N5O5S and a molecular weight of 607.86 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID70320975
Molecular FormulaC31H53N5O5S
Molecular Weight607.86 g/mol
Exact Mass607.38
IUPAC NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCSCC1(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/C31H53N5O5S/c1-29(2,3)20-13-16-36(22(20)26(39)33-21(17-19-11-12-19)23(37)25(32)38)27(40)24(30(4,5)6)34-28(41)35-31(18-42-7)14-9-8-10-15-31/h19-22,24H,8-18H2,1-7H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20?,21?,22?,24-/m1/s1
InChIKeyFTCUAWLDLZIVHF-XRCKSUEFSA-N
XLogP3.37
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.86
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 70320975) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CSCC1(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)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FTCUAWLDLZIVHF-XRCKSUEFSA-N. The full InChI is InChI=1S/C31H53N5O5S/c1-29(2,3)20-13-16-36(22(20)26(39)33-21(17-19-11-12-19)23(37)25(32)38)27(40)24(30(4,5)6)34-28(41)35-31(18-42-7)14-9-8-10-15-31/h19-22,24H,8-18H2,1-7H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t20?,21?,22?,24-/m1/s1.
What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 607.86 g/mol, XLogP of 3.37, 11 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)-3,3-dimethyl-2-[[1-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).