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

C31H31N3O5 — CID 10885893

IUPAC1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESCOC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C31H31N3O5/c1-21(22-10-4-3-5-11-22)33-29(35)31(20-37-2,17-24-18-32-27-14-8-7-13-26(24)27)34-30(36)38-19-25-16-23-12-6-9-15-28(23)39-25/h3-16,18,21,32H,17,19-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31-/m0/s1
InChIKeyNYRRFZUUPVZXQG-BGOLNKOXSA-N
MW525.61 g/mol
LogP5.65
Rot. Bonds10

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

1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 10885893) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
PubChem CID10885893
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESCOC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C31H31N3O5/c1-21(22-10-4-3-5-11-22)33-29(35)31(20-37-2,17-24-18-32-27-14-8-7-13-26(24)27)34-30(36)38-19-25-16-23-12-6-9-15-28(23)39-25/h3-16,18,21,32H,17,19-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31-/m0/s1
InChIKeyNYRRFZUUPVZXQG-BGOLNKOXSA-N
XLogP5.65
TPSA105.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 10885893) is 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is COC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The InChIKey is NYRRFZUUPVZXQG-BGOLNKOXSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-21(22-10-4-3-5-11-22)33-29(35)31(20-37-2,17-24-18-32-27-14-8-7-13-26(24)27)34-30(36)38-19-25-16-23-12-6-9-15-28(23)39-25/h3-16,18,21,32H,17,19-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,31-/m0/s1.
What are the key properties of 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl N-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10885893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).