1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide

C36H67N5O5S3 — CID 174360808

IUPAC1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)C(C)(C)CC(C)(C(=O)NCCCNC(=O)CCS)C(C)(C)CC(C)C(=O)NC(C)C
InChIInChI=1S/C36H67N5O5S3/c1-13-35(11,31(45)40-19-22-49-48-21-18-38-29(43)25(2)3)34(9,10)24-36(12,32(46)39-17-14-16-37-28(42)15-20-47)33(7,8)23-27(6)30(44)41-26(4)5/h26-27,47H,2,13-24H2,1,3-12H3,(H,37,42)(H,38,43)(H,39,46)(H,40,45)(H,41,44)
InChIKeyJZOTXXCYSZAFCV-UHFFFAOYSA-N
MW746.16 g/mol
LogP5.53
Rot. Bonds25

About 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide

1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide (PubChem CID 174360808) has the molecular formula C36H67N5O5S3 and a molecular weight of 746.16 g/mol. Its IUPAC name is 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide.

Molecular Properties

Compound Name1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide
PubChem CID174360808
Molecular FormulaC36H67N5O5S3
Molecular Weight746.16 g/mol
Exact Mass745.43
IUPAC Name1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)C(C)(C)CC(C)(C(=O)NCCCNC(=O)CCS)C(C)(C)CC(C)C(=O)NC(C)C
InChIInChI=1S/C36H67N5O5S3/c1-13-35(11,31(45)40-19-22-49-48-21-18-38-29(43)25(2)3)34(9,10)24-36(12,32(46)39-17-14-16-37-28(42)15-20-47)33(7,8)23-27(6)30(44)41-26(4)5/h26-27,47H,2,13-24H2,1,3-12H3,(H,37,42)(H,38,43)(H,39,46)(H,40,45)(H,41,44)
InChIKeyJZOTXXCYSZAFCV-UHFFFAOYSA-N
XLogP5.53
TPSA145.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.16
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide with MolForge

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Related Compounds

tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate
CID 177099436
3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
CID 177099452
3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
CID 177099457
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide
CID 123746252
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride
CID 160882492
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440

Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide?
The IUPAC name of 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide (CID 174360808) is 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide.
What is the SMILES notation for 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide?
The canonical SMILES for 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide is C=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)C(C)(C)CC(C)(C(=O)NCCCNC(=O)CCS)C(C)(C)CC(C)C(=O)NC(C)C.
What is the InChIKey of 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide?
The InChIKey is JZOTXXCYSZAFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67N5O5S3/c1-13-35(11,31(45)40-19-22-49-48-21-18-38-29(43)25(2)3)34(9,10)24-36(12,32(46)39-17-14-16-37-28(42)15-20-47)33(7,8)23-27(6)30(44)41-26(4)5/h26-27,47H,2,13-24H2,1,3-12H3,(H,37,42)(H,38,43)(H,39,46)(H,40,45)(H,41,44).
What are the key properties of 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide?
1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide has a molecular weight of 746.16 g/mol, XLogP of 5.53, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide is sourced from PubChem (CID 174360808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).