benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C37H41N7O6 — CID 44563624

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C37H41N7O6/c38-20-10-9-16-29(33(45)36-43-28-15-7-8-17-32(28)50-36)41-34(46)30(19-18-25-11-3-1-4-12-25)42-35(47)31(21-27-22-39-24-40-27)44-37(48)49-23-26-13-5-2-6-14-26/h1-8,11-15,17,22,24,29-31H,9-10,16,18-21,23,38H2,(H,39,40)(H,41,46)(H,42,47)(H,44,48)/t29-,30-,31-/m0/s1
InChIKeyQLDNHZWVHCUXEY-CHQNGUEUSA-N
MW679.78 g/mol
LogP4.00
Rot. Bonds18

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 44563624) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID44563624
Molecular FormulaC37H41N7O6
Molecular Weight679.78 g/mol
Exact Mass679.31
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C37H41N7O6/c38-20-10-9-16-29(33(45)36-43-28-15-7-8-17-32(28)50-36)41-34(46)30(19-18-25-11-3-1-4-12-25)42-35(47)31(21-27-22-39-24-40-27)44-37(48)49-23-26-13-5-2-6-14-26/h1-8,11-15,17,22,24,29-31H,9-10,16,18-21,23,38H2,(H,39,40)(H,41,46)(H,42,47)(H,44,48)/t29-,30-,31-/m0/s1
InChIKeyQLDNHZWVHCUXEY-CHQNGUEUSA-N
XLogP4.00
TPSA194.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.78
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 44563624) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QLDNHZWVHCUXEY-CHQNGUEUSA-N. The full InChI is InChI=1S/C37H41N7O6/c38-20-10-9-16-29(33(45)36-43-28-15-7-8-17-32(28)50-36)41-34(46)30(19-18-25-11-3-1-4-12-25)42-35(47)31(21-27-22-39-24-40-27)44-37(48)49-23-26-13-5-2-6-14-26/h1-8,11-15,17,22,24,29-31H,9-10,16,18-21,23,38H2,(H,39,40)(H,41,46)(H,42,47)(H,44,48)/t29-,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 679.78 g/mol, XLogP of 4.00, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44563624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).