(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide

C65H117N5O7 — CID 158658324

IUPAC(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
SMILESCCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)cc1
InChIInChI=1S/C65H117N5O7/c1-10-13-18-33-54(6)62(73)66-44-27-25-31-52(4)60(71)38-23-16-21-35-56(8)64(75)68-46-29-48-70(50-51-77-59-42-40-58(41-43-59)37-20-15-12-3)49-30-47-69-65(76)57(9)36-22-17-24-39-61(72)53(5)32-26-28-45-67-63(74)55(7)34-19-14-11-2/h40-43,52-57H,10-39,44-51H2,1-9H3,(H,66,73)(H,67,74)(H,68,75)(H,69,76)/t52-,53-,54-,55-,56-,57-/m0/s1
InChIKeySHPHERSLSQXVBQ-VICXIOLRSA-N
MW1080.68 g/mol
LogP13.70
Rot. Bonds52

About (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide

(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide (PubChem CID 158658324) has the molecular formula C65H117N5O7 and a molecular weight of 1080.68 g/mol. Its IUPAC name is (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide.

Molecular Properties

Compound Name(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
PubChem CID158658324
Molecular FormulaC65H117N5O7
Molecular Weight1080.68 g/mol
Exact Mass1079.90
IUPAC Name(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
SMILESCCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)cc1
InChIInChI=1S/C65H117N5O7/c1-10-13-18-33-54(6)62(73)66-44-27-25-31-52(4)60(71)38-23-16-21-35-56(8)64(75)68-46-29-48-70(50-51-77-59-42-40-58(41-43-59)37-20-15-12-3)49-30-47-69-65(76)57(9)36-22-17-24-39-61(72)53(5)32-26-28-45-67-63(74)55(7)34-19-14-11-2/h40-43,52-57H,10-39,44-51H2,1-9H3,(H,66,73)(H,67,74)(H,68,75)(H,69,76)/t52-,53-,54-,55-,56-,57-/m0/s1
InChIKeySHPHERSLSQXVBQ-VICXIOLRSA-N
XLogP13.70
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.68
LogP ≤ 513.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide with MolForge

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Related Compounds

(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
CID 159586590
benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
CID 160808831
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
CID 86757126
2-methyl-N-nonyldecanamide
CID 141429494
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide?
The IUPAC name of (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide (CID 158658324) is (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide.
What is the SMILES notation for (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide?
The canonical SMILES for (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide is CCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCC)cc1.
What is the InChIKey of (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide?
The InChIKey is SHPHERSLSQXVBQ-VICXIOLRSA-N. The full InChI is InChI=1S/C65H117N5O7/c1-10-13-18-33-54(6)62(73)66-44-27-25-31-52(4)60(71)38-23-16-21-35-56(8)64(75)68-46-29-48-70(50-51-77-59-42-40-58(41-43-59)37-20-15-12-3)49-30-47-69-65(76)57(9)36-22-17-24-39-61(72)53(5)32-26-28-45-67-63(74)55(7)34-19-14-11-2/h40-43,52-57H,10-39,44-51H2,1-9H3,(H,66,73)(H,67,74)(H,68,75)(H,69,76)/t52-,53-,54-,55-,56-,57-/m0/s1.
What are the key properties of (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide?
(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide has a molecular weight of 1080.68 g/mol, XLogP of 13.70, 52 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide is sourced from PubChem (CID 158658324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).