N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide

C28H39N9O6 — CID 146229904

IUPACN-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N/C(=O)c1nccn1C)C(=O)C(N)=O
InChIInChI=1S/C28H39N9O6/c1-16(22(38)23(29)39)32-25(40)20-13-18(37-21(14-31-34-37)28(2,3)43)15-36(20)27(42)19(12-17-8-6-5-7-9-17)33-26(41)24-30-10-11-35(24)4/h10-11,14,16-18,20,43H,5-9,12-13,15H2,1-4H3,(H2,29,39)(H,32,40)/b33-19+/t16?,18-,20-/m0/s1
InChIKeyGUTWDVXHZBSDOA-KLQKGSLZSA-N
MW597.68 g/mol
LogP0.19
Rot. Bonds10

About N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide

N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide (PubChem CID 146229904) has the molecular formula C28H39N9O6 and a molecular weight of 597.68 g/mol. Its IUPAC name is N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide
PubChem CID146229904
Molecular FormulaC28H39N9O6
Molecular Weight597.68 g/mol
Exact Mass597.30
IUPAC NameN-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N/C(=O)c1nccn1C)C(=O)C(N)=O
InChIInChI=1S/C28H39N9O6/c1-16(22(38)23(29)39)32-25(40)20-13-18(37-21(14-31-34-37)28(2,3)43)15-36(20)27(42)19(12-17-8-6-5-7-9-17)33-26(41)24-30-10-11-35(24)4/h10-11,14,16-18,20,43H,5-9,12-13,15H2,1-4H3,(H2,29,39)(H,32,40)/b33-19+/t16?,18-,20-/m0/s1
InChIKeyGUTWDVXHZBSDOA-KLQKGSLZSA-N
XLogP0.19
TPSA207.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide (CID 146229904) is N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide is CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N/C(=O)c1nccn1C)C(=O)C(N)=O.
What is the InChIKey of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide?
The InChIKey is GUTWDVXHZBSDOA-KLQKGSLZSA-N. The full InChI is InChI=1S/C28H39N9O6/c1-16(22(38)23(29)39)32-25(40)20-13-18(37-21(14-31-34-37)28(2,3)43)15-36(20)27(42)19(12-17-8-6-5-7-9-17)33-26(41)24-30-10-11-35(24)4/h10-11,14,16-18,20,43H,5-9,12-13,15H2,1-4H3,(H2,29,39)(H,32,40)/b33-19+/t16?,18-,20-/m0/s1.
What are the key properties of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide?
N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 0.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 146229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).