[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate

C39H44N6O6 — CID 118929687

About [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate

[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 118929687) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 118929687
• Molecular Formula: C39H44N6O6
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.33
• IUPAC Name: [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate
• SMILES: C=CCN(C(=O)NCc1ccc(OC)cc1)N1CCN(Cc2cccc3ccccc23)C(=O)[C@H](Cc2ccc(OC(=O)N(C)C)cc2)NC(=O)C1
• InChI: InChI=1S/C39H44N6O6/c1-5-21-45(38(48)40-25-29-15-17-32(50-4)18-16-29)44-23-22-43(26-31-11-8-10-30-9-6-7-12-34(30)31)37(47)35(41-36(46)27-44)24-28-13-19-33(20-14-28)51-39(49)42(2)3/h5-20,35H,1,21-27H2,2-4H3,(H,40,48)(H,41,46)/t35-/m0/s1
• InChIKey: ZRRMXXTVQQCLLL-DHUJRADRSA-N
• XLogP: 4.59
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	4.59
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 [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate (CID 118929687) is [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate is C=CCN(C(=O)NCc1ccc(OC)cc1)N1CCN(Cc2cccc3ccccc23)C(=O)[C@H](Cc2ccc(OC(=O)N(C)C)cc2)NC(=O)C1.

What is the InChIKey of [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate?

The InChIKey is ZRRMXXTVQQCLLL-DHUJRADRSA-N. The full InChI is InChI=1S/C39H44N6O6/c1-5-21-45(38(48)40-25-29-15-17-32(50-4)18-16-29)44-23-22-43(26-31-11-8-10-30-9-6-7-12-34(30)31)37(47)35(41-36(46)27-44)24-28-13-19-33(20-14-28)51-39(49)42(2)3/h5-20,35H,1,21-27H2,2-4H3,(H,40,48)(H,41,46)/t35-/m0/s1.

What are the key properties of [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate?

[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 692.82 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 118929687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).