N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide

C32H58N4O6 — CID 155417979

IUPACN-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide
SMILESCCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C(CC)[C@@H](C)C(C)C
InChIInChI=1S/C32H58N4O6/c1-11-24(6)31(27(13-3)42-10)35(9)30(40)22-33-32(41)36(26(12-2)25(7)23(4)5)29(39)18-15-14-16-20-34(8)28(38)19-17-21-37/h17,19,21,23-27,31H,11-16,18,20,22H2,1-10H3,(H,33,41)/b19-17-/t24?,25-,26?,27?,31?/m0/s1
InChIKeyYAUZYTSJPRMZDF-HIQUSNAJSA-N
MW594.84 g/mol
LogP4.67
Rot. Bonds20

About N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide

N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide (PubChem CID 155417979) has the molecular formula C32H58N4O6 and a molecular weight of 594.84 g/mol. Its IUPAC name is N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide.

Molecular Properties

Compound NameN-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide
PubChem CID155417979
Molecular FormulaC32H58N4O6
Molecular Weight594.84 g/mol
Exact Mass594.44
IUPAC NameN-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide
SMILESCCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C(CC)[C@@H](C)C(C)C
InChIInChI=1S/C32H58N4O6/c1-11-24(6)31(27(13-3)42-10)35(9)30(40)22-33-32(41)36(26(12-2)25(7)23(4)5)29(39)18-15-14-16-20-34(8)28(38)19-17-21-37/h17,19,21,23-27,31H,11-16,18,20,22H2,1-10H3,(H,33,41)/b19-17-/t24?,25-,26?,27?,31?/m0/s1
InChIKeyYAUZYTSJPRMZDF-HIQUSNAJSA-N
XLogP4.67
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
CID 144871501
2-[[3-aminopropyl(propan-2-yl)carbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
CID 144975458
6-aminooxy-N-[2-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]amino]-4-methylpent-1-en-3-yl]-N-methylhexanamide
CID 139469991
2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179
N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 170042358
N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 144871378
ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429060
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
CID 142609007
prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 134421794
4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 166830086

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide?
The IUPAC name of N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide (CID 155417979) is N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide.
What is the SMILES notation for N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide?
The canonical SMILES for N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide is CCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C(CC)[C@@H](C)C(C)C.
What is the InChIKey of N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide?
The InChIKey is YAUZYTSJPRMZDF-HIQUSNAJSA-N. The full InChI is InChI=1S/C32H58N4O6/c1-11-24(6)31(27(13-3)42-10)35(9)30(40)22-33-32(41)36(26(12-2)25(7)23(4)5)29(39)18-15-14-16-20-34(8)28(38)19-17-21-37/h17,19,21,23-27,31H,11-16,18,20,22H2,1-10H3,(H,33,41)/b19-17-/t24?,25-,26?,27?,31?/m0/s1.
What are the key properties of N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide?
N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide has a molecular weight of 594.84 g/mol, XLogP of 4.67, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide is sourced from PubChem (CID 155417979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).