[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate

C31H43N5O7 — CID 58784101

IUPAC[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)c1ncc2cccc(COC(=O)NCCCCO)n12
InChIInChI=1S/C31H43N5O7/c1-30(2,3)43-29(40)35-31(4,5)27(38)34-25(21-41-19-22-12-7-6-8-13-22)26-33-18-23-14-11-15-24(36(23)26)20-42-28(39)32-16-9-10-17-37/h6-8,11-15,18,25,37H,9-10,16-17,19-21H2,1-5H3,(H,32,39)(H,34,38)(H,35,40)
InChIKeyKIGKTLIKIHOBHW-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.01
Rot. Bonds14

About [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate

[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate (PubChem CID 58784101) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate.

Molecular Properties

Compound Name[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate
PubChem CID58784101
Molecular FormulaC31H43N5O7
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Name[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)c1ncc2cccc(COC(=O)NCCCCO)n12
InChIInChI=1S/C31H43N5O7/c1-30(2,3)43-29(40)35-31(4,5)27(38)34-25(21-41-19-22-12-7-6-8-13-22)26-33-18-23-14-11-15-24(36(23)26)20-42-28(39)32-16-9-10-17-37/h6-8,11-15,18,25,37H,9-10,16-17,19-21H2,1-5H3,(H,32,39)(H,34,38)(H,35,40)
InChIKeyKIGKTLIKIHOBHW-UHFFFAOYSA-N
XLogP4.01
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?
The IUPAC name of [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate (CID 58784101) is [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate.
What is the SMILES notation for [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?
The canonical SMILES for [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)c1ncc2cccc(COC(=O)NCCCCO)n12.
What is the InChIKey of [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?
The InChIKey is KIGKTLIKIHOBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-30(2,3)43-29(40)35-31(4,5)27(38)34-25(21-41-19-22-12-7-6-8-13-22)26-33-18-23-14-11-15-24(36(23)26)20-42-28(39)32-16-9-10-17-37/h6-8,11-15,18,25,37H,9-10,16-17,19-21H2,1-5H3,(H,32,39)(H,34,38)(H,35,40).
What are the key properties of [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?
[3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate has a molecular weight of 597.71 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 58784101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).