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

C34H59N5O5S — CID 70317005

IUPACN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)SCC1(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/C34H59N5O5S/c1-31(2,3)22-15-18-39(24(22)28(42)36-23(19-21-13-14-21)25(40)27(35)41)29(43)26(32(4,5)6)37-30(44)38-34(16-11-10-12-17-34)20-45-33(7,8)9/h21-24,26H,10-20H2,1-9H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,26-/m1/s1
InChIKeyUVAOMBXOJPGOAA-KHYUUSJJSA-N
MW649.94 g/mol
LogP4.54
Rot. Bonds11

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70317005) has the molecular formula C34H59N5O5S and a molecular weight of 649.94 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70317005
Molecular FormulaC34H59N5O5S
Molecular Weight649.94 g/mol
Exact Mass649.42
IUPAC NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)SCC1(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/C34H59N5O5S/c1-31(2,3)22-15-18-39(24(22)28(42)36-23(19-21-13-14-21)25(40)27(35)41)29(43)26(32(4,5)6)37-30(44)38-34(16-11-10-12-17-34)20-45-33(7,8)9/h21-24,26H,10-20H2,1-9H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,26-/m1/s1
InChIKeyUVAOMBXOJPGOAA-KHYUUSJJSA-N
XLogP4.54
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.94
LogP ≤ 54.54
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-(tert-butylsulfanylmethyl)cyclohexyl]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-[[1-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70317005) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)SCC1(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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UVAOMBXOJPGOAA-KHYUUSJJSA-N. The full InChI is InChI=1S/C34H59N5O5S/c1-31(2,3)22-15-18-39(24(22)28(42)36-23(19-21-13-14-21)25(40)27(35)41)29(43)26(32(4,5)6)37-30(44)38-34(16-11-10-12-17-34)20-45-33(7,8)9/h21-24,26H,10-20H2,1-9H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,26-/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-(tert-butylsulfanylmethyl)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-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 649.94 g/mol, XLogP of 4.54, 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)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).