benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C40H55N5O10 — CID 118336284

About benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 118336284) has the molecular formula C40H55N5O10 and a molecular weight of 765.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 118336284
• Molecular Formula: C40H55N5O10
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.39
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)ccc12
• InChI: InChI=1S/C40H55N5O10/c1-26-23-33(46)53-32-24-28(19-20-29(26)32)43-34(47)30(17-11-13-21-41-36(49)54-39(2,3)4)44-35(48)31(18-12-14-22-42-37(50)55-40(5,6)7)45-38(51)52-25-27-15-9-8-10-16-27/h8-10,15-16,19-20,23-24,30-31H,11-14,17-18,21-22,25H2,1-7H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,45,51)/t30-,31-/m0/s1
• InChIKey: OMRCWBRAOHBEIK-CONSDPRKSA-N
• XLogP: 6.21
• TPSA: 203.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 118336284) is benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)ccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is OMRCWBRAOHBEIK-CONSDPRKSA-N. The full InChI is InChI=1S/C40H55N5O10/c1-26-23-33(46)53-32-24-28(19-20-29(26)32)43-34(47)30(17-11-13-21-41-36(49)54-39(2,3)4)44-35(48)31(18-12-14-22-42-37(50)55-40(5,6)7)45-38(51)52-25-27-15-9-8-10-16-27/h8-10,15-16,19-20,23-24,30-31H,11-14,17-18,21-22,25H2,1-7H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,45,51)/t30-,31-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 765.91 g/mol, XLogP of 6.21, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 118336284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).