benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate

C37H47N3O7 — CID 44522629

IUPACbenzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H47N3O7/c1-26(33(42)45-25-27-15-9-7-10-16-27)39-32(41)31(19-13-14-24-38-34(43)46-36(2,3)4)40-35(44)47-37(5,6)30-22-20-29(21-23-30)28-17-11-8-12-18-28/h7-12,15-18,20-23,26,31H,13-14,19,24-25H2,1-6H3,(H,38,43)(H,39,41)(H,40,44)/t26-,31-/m0/s1
InChIKeyCSJQTMFMACWLJR-HVNZXBJASA-N
MW645.80 g/mol
LogP6.63
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 44522629) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate
PubChem CID44522629
Molecular FormulaC37H47N3O7
Molecular Weight645.80 g/mol
Exact Mass645.34
IUPAC Namebenzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H47N3O7/c1-26(33(42)45-25-27-15-9-7-10-16-27)39-32(41)31(19-13-14-24-38-34(43)46-36(2,3)4)40-35(44)47-37(5,6)30-22-20-29(21-23-30)28-17-11-8-12-18-28/h7-12,15-18,20-23,26,31H,13-14,19,24-25H2,1-6H3,(H,38,43)(H,39,41)(H,40,44)/t26-,31-/m0/s1
InChIKeyCSJQTMFMACWLJR-HVNZXBJASA-N
XLogP6.63
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate (CID 44522629) is benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate?
The InChIKey is CSJQTMFMACWLJR-HVNZXBJASA-N. The full InChI is InChI=1S/C37H47N3O7/c1-26(33(42)45-25-27-15-9-7-10-16-27)39-32(41)31(19-13-14-24-38-34(43)46-36(2,3)4)40-35(44)47-37(5,6)30-22-20-29(21-23-30)28-17-11-8-12-18-28/h7-12,15-18,20-23,26,31H,13-14,19,24-25H2,1-6H3,(H,38,43)(H,39,41)(H,40,44)/t26-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 645.80 g/mol, XLogP of 6.63, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 44522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).