methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate

C33H44N4O4 — CID 177378458

About methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate (PubChem CID 177378458) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate
• PubChem CID: 177378458
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C33H44N4O4/c1-40-32(38)30(20-10-13-23-36-33(39)41-24-25-14-4-2-5-15-25)34-21-11-3-12-22-35-31-26-16-6-8-18-28(26)37-29-19-9-7-17-27(29)31/h2,4-6,8,14-16,18,30,34H,3,7,9-13,17,19-24H2,1H3,(H,35,37)(H,36,39)/t30-/m0/s1
• InChIKey: RDIKQPPCBLVPNF-PMERELPUSA-N
• XLogP: 5.92
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate?

The IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate (CID 177378458) is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate.

What is the SMILES notation for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate?

The canonical SMILES for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2.

What is the InChIKey of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate?

The InChIKey is RDIKQPPCBLVPNF-PMERELPUSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-40-32(38)30(20-10-13-23-36-33(39)41-24-25-14-4-2-5-15-25)34-21-11-3-12-22-35-31-26-16-6-8-18-28(26)37-29-19-9-7-17-27(29)31/h2,4-6,8,14-16,18,30,34H,3,7,9-13,17,19-24H2,1H3,(H,35,37)(H,36,39)/t30-/m0/s1.

What are the key properties of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate?

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate has a molecular weight of 560.74 g/mol, XLogP of 5.92, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexanoate is sourced from PubChem (CID 177378458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).