1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate

C31H31N3O4 — CID 11813209

IUPAC1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate
SMILESCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C31H31N3O4/c1-3-31(18-24-19-32-27-15-9-8-14-26(24)27,29(35)33-21(2)22-11-5-4-6-12-22)34-30(36)37-20-25-17-23-13-7-10-16-28(23)38-25/h4-17,19,21,32H,3,18,20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31+/m0/s1
InChIKeyYERXIJJJNBAPNJ-JCOAXYOVSA-N
MW509.61 g/mol
LogP6.41
Rot. Bonds9

About 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate

1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate (PubChem CID 11813209) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate
PubChem CID11813209
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate
SMILESCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C31H31N3O4/c1-3-31(18-24-19-32-27-15-9-8-14-26(24)27,29(35)33-21(2)22-11-5-4-6-12-22)34-30(36)37-20-25-17-23-13-7-10-16-28(23)38-25/h4-17,19,21,32H,3,18,20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31+/m0/s1
InChIKeyYERXIJJJNBAPNJ-JCOAXYOVSA-N
XLogP6.41
TPSA96.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate (CID 11813209) is 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate is CC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate?
The InChIKey is YERXIJJJNBAPNJ-JCOAXYOVSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-31(18-24-19-32-27-15-9-8-14-26(24)27,29(35)33-21(2)22-11-5-4-6-12-22)34-30(36)37-20-25-17-23-13-7-10-16-28(23)38-25/h4-17,19,21,32H,3,18,20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31+/m0/s1.
What are the key properties of 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate?
1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 11813209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).