benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate

C35H45N3O6 — CID 69224535

About benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate

benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate (PubChem CID 69224535) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate
• PubChem CID: 69224535
• Molecular Formula: C35H45N3O6
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.33
• IUPAC Name: benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate
• SMILES: C=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(Cc2cc(C(C)C)ccn2)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C35H45N3O6/c1-7-18-42-30-15-11-14-27(19-30)20-31(37-33(40)44-35(4,5)6)32(39)23-38(22-29-21-28(25(2)3)16-17-36-29)34(41)43-24-26-12-9-8-10-13-26/h7-17,19,21,25,31-32,39H,1,18,20,22-24H2,2-6H3,(H,37,40)/t31-,32+/m0/s1
• InChIKey: SYDIERLGAUWTSA-AJQTZOPKSA-N
• XLogP: 6.41
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate?

The IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate (CID 69224535) is benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate?

The canonical SMILES for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate is C=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(Cc2cc(C(C)C)ccn2)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate?

The InChIKey is SYDIERLGAUWTSA-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-7-18-42-30-15-11-14-27(19-30)20-31(37-33(40)44-35(4,5)6)32(39)23-38(22-29-21-28(25(2)3)16-17-36-29)34(41)43-24-26-12-9-8-10-13-26/h7-17,19,21,25,31-32,39H,1,18,20,22-24H2,2-6H3,(H,37,40)/t31-,32+/m0/s1.

What are the key properties of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate?

benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 6.41, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 69224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).