(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide

C34H39N5O7 — CID 98099018

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (PubChem CID 98099018) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
• PubChem CID: 98099018
• Molecular Formula: C34H39N5O7
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.28
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
• SMILES: COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)[C@H](C)n2nnc3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C34H39N5O7/c1-21(39-26-13-9-8-12-25(26)36-37-39)34(41)38(19-22-14-15-27-28(16-22)46-20-45-27)31(33(40)35-24-10-6-5-7-11-24)23-17-29(42-2)32(44-4)30(18-23)43-3/h8-9,12-18,21,24,31H,5-7,10-11,19-20H2,1-4H3,(H,35,40)/t21-,31-/m0/s1
• InChIKey: QBQQKHJZUSHMMO-BGOLNKOXSA-N
• XLogP: 4.97
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (CID 98099018) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)[C@H](C)n2nnc3ccccc32)cc(OC)c1OC.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?

The InChIKey is QBQQKHJZUSHMMO-BGOLNKOXSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-21(39-26-13-9-8-12-25(26)36-37-39)34(41)38(19-22-14-15-27-28(16-22)46-20-45-27)31(33(40)35-24-10-6-5-7-11-24)23-17-29(42-2)32(44-4)30(18-23)43-3/h8-9,12-18,21,24,31H,5-7,10-11,19-20H2,1-4H3,(H,35,40)/t21-,31-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide has a molecular weight of 629.71 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 98099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).