2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

C36H43N5O5 — CID 167313740

IUPAC2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NCC3CCN(C(=O)O)C(C(C)(C)C)C3)n(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C36H43N5O5/c1-35(2,3)30-17-22(15-16-40(30)34(44)45)21-38-32(42)29-19-25-11-12-26(31(37)39-33(43)46-36(4,5)6)20-28(25)41(29)27-14-13-23-9-7-8-10-24(23)18-27/h7-14,18-20,22,30H,15-17,21H2,1-6H3,(H,38,42)(H,44,45)(H2,37,39,43)
InChIKeyDPUKFALTLOZFKR-UHFFFAOYSA-N
MW625.77 g/mol
LogP7.17
Rot. Bonds5

About 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 167313740) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID167313740
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Name2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NCC3CCN(C(=O)O)C(C(C)(C)C)C3)n(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C36H43N5O5/c1-35(2,3)30-17-22(15-16-40(30)34(44)45)21-38-32(42)29-19-25-11-12-26(31(37)39-33(43)46-36(4,5)6)20-28(25)41(29)27-14-13-23-9-7-8-10-24(23)18-27/h7-14,18-20,22,30H,15-17,21H2,1-6H3,(H,38,42)(H,44,45)(H2,37,39,43)
InChIKeyDPUKFALTLOZFKR-UHFFFAOYSA-N
XLogP7.17
TPSA136.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
1-(4-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 20801223
1-(4-chlorophenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 20801083
tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
CID 167341418
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 151131483
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (CID 167313740) is 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NCC3CCN(C(=O)O)C(C(C)(C)C)C3)n(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is DPUKFALTLOZFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-35(2,3)30-17-22(15-16-40(30)34(44)45)21-38-32(42)29-19-25-11-12-26(31(37)39-33(43)46-36(4,5)6)20-28(25)41(29)27-14-13-23-9-7-8-10-24(23)18-27/h7-14,18-20,22,30H,15-17,21H2,1-6H3,(H,38,42)(H,44,45)(H2,37,39,43).
What are the key properties of 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 625.77 g/mol, XLogP of 7.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 167313740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).