[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate

C43H49N3O7 — CID 4151074

About [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate (PubChem CID 4151074) has the molecular formula C43H49N3O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate
• PubChem CID: 4151074
• Molecular Formula: C43H49N3O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.36
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C43H49N3O7/c1-3-5-6-10-18-41(49)53-30-39(43(51)45-36-22-21-33-16-11-12-17-34(33)26-36)46-42(50)35(13-4-2)27-40(48)44-37(28-47)25-31-19-23-38(24-20-31)52-29-32-14-8-7-9-15-32/h3-4,7-9,11-12,14-17,19-24,26,35,37,39,47H,1-2,5-6,10,13,18,25,27-30H2,(H,44,48)(H,45,51)(H,46,50)
• InChIKey: PZWCZBZBBFJPPR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
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 [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate?

The IUPAC name of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate (CID 4151074) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate.

What is the SMILES notation for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate?

The canonical SMILES for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate is C=CCCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate?

The InChIKey is PZWCZBZBBFJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O7/c1-3-5-6-10-18-41(49)53-30-39(43(51)45-36-22-21-33-16-11-12-17-34(33)26-36)46-42(50)35(13-4-2)27-40(48)44-37(28-47)25-31-19-23-38(24-20-31)52-29-32-14-8-7-9-15-32/h3-4,7-9,11-12,14-17,19-24,26,35,37,39,47H,1-2,5-6,10,13,18,25,27-30H2,(H,44,48)(H,45,51)(H,46,50).

What are the key properties of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate?

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate has a molecular weight of 719.88 g/mol, XLogP of 6.43, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] hept-6-enoate is sourced from PubChem (CID 4151074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).