methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate

C39H45N3O6 — CID 44573974

About methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate

methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate (PubChem CID 44573974) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
• PubChem CID: 44573974
• Molecular Formula: C39H45N3O6
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.33
• IUPAC Name: methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12
• InChI: InChI=1S/C39H45N3O6/c1-4-13-32(39(45)46-3)42-38(44)31(18-10-11-24-40)41-35(43)19-12-26-48-34-23-21-28-15-7-9-17-30(28)37(34)36-29-16-8-6-14-27(29)20-22-33(36)47-25-5-2/h4-9,14-17,20-23,31-32H,1-2,10-13,18-19,24-26,40H2,3H3,(H,41,43)(H,42,44)/t31-,32-/m1/s1
• InChIKey: VCQZHCCGMACPBQ-ROJLCIKYSA-N
• XLogP: 6.23
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate (CID 44573974) is methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate is C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.

What is the InChIKey of methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate?

The InChIKey is VCQZHCCGMACPBQ-ROJLCIKYSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-4-13-32(39(45)46-3)42-38(44)31(18-10-11-24-40)41-35(43)19-12-26-48-34-23-21-28-15-7-9-17-30(28)37(34)36-29-16-8-6-14-27(29)20-22-33(36)47-25-5-2/h4-9,14-17,20-23,31-32H,1-2,10-13,18-19,24-26,40H2,3H3,(H,41,43)(H,42,44)/t31-,32-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate?

methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate has a molecular weight of 651.80 g/mol, XLogP of 6.23, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 44573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).