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

C44H44N6O6 — CID 118929409

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

benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate (PubChem CID 118929409) has the molecular formula C44H44N6O6 and a molecular weight of 752.87 g/mol. Its IUPAC name is benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate
• PubChem CID: 118929409
• Molecular Formula: C44H44N6O6
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.33
• IUPAC Name: benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate
• SMILES: C#CCN(C(=O)NCc1ccc(OC)cc1)N1CCN(Cc2cccc3ccccc23)C(=O)[C@H](Cc2ccc(NC(=O)OCc3ccccc3)cc2)NC(=O)C1
• InChI: InChI=1S/C44H44N6O6/c1-3-24-50(43(53)45-28-33-18-22-38(55-2)23-19-33)49-26-25-48(29-36-14-9-13-35-12-7-8-15-39(35)36)42(52)40(47-41(51)30-49)27-32-16-20-37(21-17-32)46-44(54)56-31-34-10-5-4-6-11-34/h1,4-23,40H,24-31H2,2H3,(H,45,53)(H,46,54)(H,47,51)/t40-/m0/s1
• InChIKey: HJLCNAWTXYJLHO-FAIXQHPJSA-N
• XLogP: 5.73
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate?

The IUPAC name of benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate (CID 118929409) is benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate is C#CCN(C(=O)NCc1ccc(OC)cc1)N1CCN(Cc2cccc3ccccc23)C(=O)[C@H](Cc2ccc(NC(=O)OCc3ccccc3)cc2)NC(=O)C1.

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

The InChIKey is HJLCNAWTXYJLHO-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H44N6O6/c1-3-24-50(43(53)45-28-33-18-22-38(55-2)23-19-33)49-26-25-48(29-36-14-9-13-35-12-7-8-15-39(35)36)42(52)40(47-41(51)30-49)27-32-16-20-37(21-17-32)46-44(54)56-31-34-10-5-4-6-11-34/h1,4-23,40H,24-31H2,2H3,(H,45,53)(H,46,54)(H,47,51)/t40-/m0/s1.

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

benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate has a molecular weight of 752.87 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118929409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).