6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid

C28H33N3O7 — CID 11249458

IUPAC6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H33N3O7/c32-25(33)15-5-2-8-16-29-26(34)22(31-27(35)24-18-21-12-6-7-14-23(21)38-24)13-9-17-30-28(36)37-19-20-10-3-1-4-11-20/h1,3-4,6-7,10-12,14,18,22H,2,5,8-9,13,15-17,19H2,(H,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-/m0/s1
InChIKeyMFTMRQDQKJTSPG-QFIPXVFZSA-N
MW523.59 g/mol
LogP4.00
Rot. Bonds15

About 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid

6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid (PubChem CID 11249458) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid
PubChem CID11249458
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H33N3O7/c32-25(33)15-5-2-8-16-29-26(34)22(31-27(35)24-18-21-12-6-7-14-23(21)38-24)13-9-17-30-28(36)37-19-20-10-3-1-4-11-20/h1,3-4,6-7,10-12,14,18,22H,2,5,8-9,13,15-17,19H2,(H,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-/m0/s1
InChIKeyMFTMRQDQKJTSPG-QFIPXVFZSA-N
XLogP4.00
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid (CID 11249458) is 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid?
The InChIKey is MFTMRQDQKJTSPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N3O7/c32-25(33)15-5-2-8-16-29-26(34)22(31-27(35)24-18-21-12-6-7-14-23(21)38-24)13-9-17-30-28(36)37-19-20-10-3-1-4-11-20/h1,3-4,6-7,10-12,14,18,22H,2,5,8-9,13,15-17,19H2,(H,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-/m0/s1.
What are the key properties of 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid?
6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 523.59 g/mol, XLogP of 4.00, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 11249458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).