benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate

C28H40N4O7 — CID 162512536

About benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate (PubChem CID 162512536) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162512536
• Molecular Formula: C28H40N4O7
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.29
• IUPAC Name: benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate
• SMILES: CON(C)C(=O)[C@H](COc1cccc(CNCCCNC(=O)OC(C)(C)C)c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H40N4O7/c1-28(2,3)39-26(34)30-16-10-15-29-18-22-13-9-14-23(17-22)37-20-24(25(33)32(4)36-5)31-27(35)38-19-21-11-7-6-8-12-21/h6-9,11-14,17,24,29H,10,15-16,18-20H2,1-5H3,(H,30,34)(H,31,35)/t24-/m0/s1
• InChIKey: CCUIXKALJHLVOL-DEOSSOPVSA-N
• XLogP: 3.38
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate (CID 162512536) is benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](COc1cccc(CNCCCNC(=O)OC(C)(C)C)c1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate?

The InChIKey is CCUIXKALJHLVOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-28(2,3)39-26(34)30-16-10-15-29-18-22-13-9-14-23(17-22)37-20-24(25(33)32(4)36-5)31-27(35)38-19-21-11-7-6-8-12-21/h6-9,11-14,17,24,29H,10,15-16,18-20H2,1-5H3,(H,30,34)(H,31,35)/t24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 3.38, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162512536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).