4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide

C38H52N4O4 — CID 127035151

IUPAC4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C38H52N4O4/c1-2-3-4-5-6-7-21-41-38(44)36(42-37(43)33-15-11-30(26-39)12-16-33)25-29-13-17-34(18-14-29)45-28-32-9-8-10-35(24-32)46-27-31-19-22-40-23-20-31/h8-10,13-14,17-20,22-24,30,33,36H,2-7,11-12,15-16,21,25-28,39H2,1H3,(H,41,44)(H,42,43)/t30?,33?,36-/m0/s1
InChIKeyBEKVADNXSCMXQY-XCRUPADXSA-N
MW628.86 g/mol
LogP6.51
Rot. Bonds19

About 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 127035151) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID127035151
Molecular FormulaC38H52N4O4
Molecular Weight628.86 g/mol
Exact Mass628.40
IUPAC Name4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C38H52N4O4/c1-2-3-4-5-6-7-21-41-38(44)36(42-37(43)33-15-11-30(26-39)12-16-33)25-29-13-17-34(18-14-29)45-28-32-9-8-10-35(24-32)46-27-31-19-22-40-23-20-31/h8-10,13-14,17-20,22-24,30,33,36H,2-7,11-12,15-16,21,25-28,39H2,1H3,(H,41,44)(H,42,43)/t30?,33?,36-/m0/s1
InChIKeyBEKVADNXSCMXQY-XCRUPADXSA-N
XLogP6.51
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 56.51
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 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide (CID 127035151) is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is BEKVADNXSCMXQY-XCRUPADXSA-N. The full InChI is InChI=1S/C38H52N4O4/c1-2-3-4-5-6-7-21-41-38(44)36(42-37(43)33-15-11-30(26-39)12-16-33)25-29-13-17-34(18-14-29)45-28-32-9-8-10-35(24-32)46-27-31-19-22-40-23-20-31/h8-10,13-14,17-20,22-24,30,33,36H,2-7,11-12,15-16,21,25-28,39H2,1H3,(H,41,44)(H,42,43)/t30?,33?,36-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 628.86 g/mol, XLogP of 6.51, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[[3-(pyridin-4-ylmethoxy)phenyl]methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127035151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).