ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate

C35H51N3O5 — CID 127035843

IUPACethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C35H51N3O5/c1-3-5-6-7-8-9-21-37-34(40)32(38-33(39)29-17-13-27(24-36)14-18-29)23-26-15-19-31(20-16-26)43-25-28-11-10-12-30(22-28)35(41)42-4-2/h10-12,15-16,19-20,22,27,29,32H,3-9,13-14,17-18,21,23-25,36H2,1-2H3,(H,37,40)(H,38,39)/t27?,29?,32-/m0/s1
InChIKeySSVHSPMGNOPDAQ-GHIDTHINSA-N
MW593.81 g/mol
LogP5.71
Rot. Bonds18

About ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate

ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate (PubChem CID 127035843) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate
PubChem CID127035843
Molecular FormulaC35H51N3O5
Molecular Weight593.81 g/mol
Exact Mass593.38
IUPAC Nameethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C35H51N3O5/c1-3-5-6-7-8-9-21-37-34(40)32(38-33(39)29-17-13-27(24-36)14-18-29)23-26-15-19-31(20-16-26)43-25-28-11-10-12-30(22-28)35(41)42-4-2/h10-12,15-16,19-20,22,27,29,32H,3-9,13-14,17-18,21,23-25,36H2,1-2H3,(H,37,40)(H,38,39)/t27?,29?,32-/m0/s1
InChIKeySSVHSPMGNOPDAQ-GHIDTHINSA-N
XLogP5.71
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate?
The IUPAC name of ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate (CID 127035843) is ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate?
The InChIKey is SSVHSPMGNOPDAQ-GHIDTHINSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-3-5-6-7-8-9-21-37-34(40)32(38-33(39)29-17-13-27(24-36)14-18-29)23-26-15-19-31(20-16-26)43-25-28-11-10-12-30(22-28)35(41)42-4-2/h10-12,15-16,19-20,22,27,29,32H,3-9,13-14,17-18,21,23-25,36H2,1-2H3,(H,37,40)(H,38,39)/t27?,29?,32-/m0/s1.
What are the key properties of ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate?
ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate has a molecular weight of 593.81 g/mol, XLogP of 5.71, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 127035843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).