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

C34H46N4O4 — CID 177378459

IUPACmethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C34H46N4O4/c1-41-33(39)31(21-11-14-24-37-34(40)42-25-26-15-5-4-6-16-26)35-22-12-2-3-13-23-36-32-27-17-7-9-19-29(27)38-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31,35H,2-3,8,10-14,18,20-25H2,1H3,(H,36,38)(H,37,40)/t31-/m0/s1
InChIKeyBFRKFHUISFQHGV-HKBQPEDESA-N
MW574.77 g/mol
LogP6.31
Rot. Bonds17

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

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate (PubChem CID 177378459) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate
PubChem CID177378459
Molecular FormulaC34H46N4O4
Molecular Weight574.77 g/mol
Exact Mass574.35
IUPAC Namemethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C34H46N4O4/c1-41-33(39)31(21-11-14-24-37-34(40)42-25-26-15-5-4-6-16-26)35-22-12-2-3-13-23-36-32-27-17-7-9-19-29(27)38-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31,35H,2-3,8,10-14,18,20-25H2,1H3,(H,36,38)(H,37,40)/t31-/m0/s1
InChIKeyBFRKFHUISFQHGV-HKBQPEDESA-N
XLogP6.31
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate?
The IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate (CID 177378459) is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate?
The InChIKey is BFRKFHUISFQHGV-HKBQPEDESA-N. The full InChI is InChI=1S/C34H46N4O4/c1-41-33(39)31(21-11-14-24-37-34(40)42-25-26-15-5-4-6-16-26)35-22-12-2-3-13-23-36-32-27-17-7-9-19-29(27)38-30-20-10-8-18-28(30)32/h4-7,9,15-17,19,31,35H,2-3,8,10-14,18,20-25H2,1H3,(H,36,38)(H,37,40)/t31-/m0/s1.
What are the key properties of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate?
methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate has a molecular weight of 574.77 g/mol, XLogP of 6.31, 17 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-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]hexanoate is sourced from PubChem (CID 177378459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).