methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate

C24H35N3O7 — CID 89207654

About methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate

methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate (PubChem CID 89207654) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate
• PubChem CID: 89207654
• Molecular Formula: C24H35N3O7
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.25
• IUPAC Name: methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate
• SMILES: C=C(O/C=C(\N)C(=O)OC)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H35N3O7/c1-17(32-16-19(25)21(28)31-5)20(13-9-10-14-26-22(29)34-24(2,3)4)27-23(30)33-15-18-11-7-6-8-12-18/h6-8,11-12,16,20H,1,9-10,13-15,25H2,2-5H3,(H,26,29)(H,27,30)/b19-16-
• InChIKey: DDQYLEZCXPPOCF-MNDPQUGUSA-N
• XLogP: 3.48
• TPSA: 138.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate?

The IUPAC name of methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate (CID 89207654) is methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate.

What is the SMILES notation for methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate?

The canonical SMILES for methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate is C=C(O/C=C(\N)C(=O)OC)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate?

The InChIKey is DDQYLEZCXPPOCF-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-17(32-16-19(25)21(28)31-5)20(13-9-10-14-26-22(29)34-24(2,3)4)27-23(30)33-15-18-11-7-6-8-12-18/h6-8,11-12,16,20H,1,9-10,13-15,25H2,2-5H3,(H,26,29)(H,27,30)/b19-16-.

What are the key properties of methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate?

methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate has a molecular weight of 477.56 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-amino-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)hept-1-en-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 89207654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).