(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid

C35H49N3O7 — CID 134461868

IUPAC(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
SMILESC#CCCCCOc1cc(C(=O)NCCCCCNC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C
InChIInChI=1S/C35H49N3O7/c1-5-8-11-17-22-43-30-25-28(26-31(44-23-18-12-9-6-2)33(30)45-24-19-13-10-7-3)34(41)37-20-15-14-16-21-38-35(42)29(36-4)27-32(39)40/h1-3,25-26,29,36H,8-24,27H2,4H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1
InChIKeyNUIMSIFAOWGCPY-LJAQVGFWSA-N
MW623.79 g/mol
LogP4.31
Rot. Bonds26

About (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid

(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid (PubChem CID 134461868) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
PubChem CID134461868
Molecular FormulaC35H49N3O7
Molecular Weight623.79 g/mol
Exact Mass623.36
IUPAC Name(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
SMILESC#CCCCCOc1cc(C(=O)NCCCCCNC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C
InChIInChI=1S/C35H49N3O7/c1-5-8-11-17-22-43-30-25-28(26-31(44-23-18-12-9-6-2)33(30)45-24-19-13-10-7-3)34(41)37-20-15-14-16-21-38-35(42)29(36-4)27-32(39)40/h1-3,25-26,29,36H,8-24,27H2,4H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1
InChIKeyNUIMSIFAOWGCPY-LJAQVGFWSA-N
XLogP4.31
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.79
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
N-[(8S)-10-[3-[3-(3-aminopropoxy)-5-butoxyphenoxy]propylamino]-8-(methylamino)-7,10-dioxodecyl]-3,4,5-tris(hex-5-ynoxy)benzamide;3-[3,5-bis(3-aminopropoxy)phenoxy]propan-1-amine;bis((3S)-3-(methylamino)-4-oxo-10-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]decanoic acid)
CID 160847608
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
CID 166834577
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
CID 71653530
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid?
The IUPAC name of (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid (CID 134461868) is (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid.
What is the SMILES notation for (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid?
The canonical SMILES for (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid is C#CCCCCOc1cc(C(=O)NCCCCCNC(=O)[C@H](CC(=O)O)NC)cc(OCCCCC#C)c1OCCCCC#C.
What is the InChIKey of (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid?
The InChIKey is NUIMSIFAOWGCPY-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-5-8-11-17-22-43-30-25-28(26-31(44-23-18-12-9-6-2)33(30)45-24-19-13-10-7-3)34(41)37-20-15-14-16-21-38-35(42)29(36-4)27-32(39)40/h1-3,25-26,29,36H,8-24,27H2,4H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid?
(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid has a molecular weight of 623.79 g/mol, XLogP of 4.31, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid is sourced from PubChem (CID 134461868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).