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]-1H-indole-6-carboxamide

C32H40N8O6 — CID 146229797

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]-1H-indole-6-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1ccc2cc[nH]c2c1)C(=O)C(N)=O
InChIInChI=1S/C32H40N8O6/c1-18(27(41)28(33)42)36-30(44)25-15-22(40-26(16-35-38-40)32(2,3)46)17-39(25)31(45)24(13-19-7-5-4-6-8-19)37-29(43)21-10-9-20-11-12-34-23(20)14-21/h9-12,14,16,18-19,22,25,34,46H,4-8,13,15,17H2,1-3H3,(H2,33,42)(H,36,44)/b37-24-/t18?,22-,25-/m0/s1
InChIKeyKZQHKTYUSOEBPF-PKFWZVOZSA-N
MW632.72 g/mol
LogP1.94
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]-1H-indole-6-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]-1H-indole-6-carboxamide (PubChem CID 146229797) has the molecular formula C32H40N8O6 and a molecular weight of 632.72 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]-1H-indole-6-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]-1H-indole-6-carboxamide
PubChem CID146229797
Molecular FormulaC32H40N8O6
Molecular Weight632.72 g/mol
Exact Mass632.31
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]-1H-indole-6-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1ccc2cc[nH]c2c1)C(=O)C(N)=O
InChIInChI=1S/C32H40N8O6/c1-18(27(41)28(33)42)36-30(44)25-15-22(40-26(16-35-38-40)32(2,3)46)17-39(25)31(45)24(13-19-7-5-4-6-8-19)37-29(43)21-10-9-20-11-12-34-23(20)14-21/h9-12,14,16,18-19,22,25,34,46H,4-8,13,15,17H2,1-3H3,(H2,33,42)(H,36,44)/b37-24-/t18?,22-,25-/m0/s1
InChIKeyKZQHKTYUSOEBPF-PKFWZVOZSA-N
XLogP1.94
TPSA205.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]-1H-indole-6-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]-1H-indole-6-carboxamide (CID 146229797) 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]-1H-indole-6-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]-1H-indole-6-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]-1H-indole-6-carboxamide is CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1ccc2cc[nH]c2c1)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]-1H-indole-6-carboxamide?
The InChIKey is KZQHKTYUSOEBPF-PKFWZVOZSA-N. The full InChI is InChI=1S/C32H40N8O6/c1-18(27(41)28(33)42)36-30(44)25-15-22(40-26(16-35-38-40)32(2,3)46)17-39(25)31(45)24(13-19-7-5-4-6-8-19)37-29(43)21-10-9-20-11-12-34-23(20)14-21/h9-12,14,16,18-19,22,25,34,46H,4-8,13,15,17H2,1-3H3,(H2,33,42)(H,36,44)/b37-24-/t18?,22-,25-/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]-1H-indole-6-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]-1H-indole-6-carboxamide has a molecular weight of 632.72 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1H-indole-6-carboxamide is sourced from PubChem (CID 146229797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).