benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate

C53H62N4O9 — CID 89044847

About benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate

benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate (PubChem CID 89044847) has the molecular formula C53H62N4O9 and a molecular weight of 899.10 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate
• PubChem CID: 89044847
• Molecular Formula: C53H62N4O9
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.45
• IUPAC Name: benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate
• SMILES: C=CCc1cc2ccccc2c(-c2c(OC)c(CC(NC(C)=O)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC=C)C(=O)OCc3ccccc3)cc3ccccc23)c1OC
• InChI: InChI=1S/C53H62N4O9/c1-9-20-38-30-36-24-14-16-26-40(36)45(47(38)63-7)46-41-27-17-15-25-37(41)31-39(48(46)64-8)32-44(55-34(3)58)50(60)56-42(28-18-19-29-54-52(62)66-53(4,5)6)49(59)57-43(21-10-2)51(61)65-33-35-22-12-11-13-23-35/h9-17,22-27,30-31,42-44H,1-2,18-21,28-29,32-33H2,3-8H3,(H,54,62)(H,55,58)(H,56,60)(H,57,59)/t42-,43-,44?/m1/s1
• InChIKey: XKLNTYSXXHKQAM-BQTXGOBESA-N
• XLogP: 8.44
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate?

The IUPAC name of benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate (CID 89044847) is benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate.

What is the SMILES notation for benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate?

The canonical SMILES for benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate is C=CCc1cc2ccccc2c(-c2c(OC)c(CC(NC(C)=O)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC=C)C(=O)OCc3ccccc3)cc3ccccc23)c1OC.

What is the InChIKey of benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate?

The InChIKey is XKLNTYSXXHKQAM-BQTXGOBESA-N. The full InChI is InChI=1S/C53H62N4O9/c1-9-20-38-30-36-24-14-16-26-40(36)45(47(38)63-7)46-41-27-17-15-25-37(41)31-39(48(46)64-8)32-44(55-34(3)58)50(60)56-42(28-18-19-29-54-52(62)66-53(4,5)6)49(59)57-43(21-10-2)51(61)65-33-35-22-12-11-13-23-35/h9-17,22-27,30-31,42-44H,1-2,18-21,28-29,32-33H2,3-8H3,(H,54,62)(H,55,58)(H,56,60)(H,57,59)/t42-,43-,44?/m1/s1.

What are the key properties of benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate?

benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate has a molecular weight of 899.10 g/mol, XLogP of 8.44, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 89044847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).