2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide

C22H45N3O3 — CID 144871501

IUPAC2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
SMILESCCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C)C(CC)[C@@H](C)C(C)C
InChIInChI=1S/C22H45N3O3/c1-11-16(6)21(19(13-3)28-10)25(9)20(26)14-23-22(27)24(8)18(12-2)17(7)15(4)5/h15-19,21H,11-14H2,1-10H3,(H,23,27)/t16?,17-,18?,19?,21?/m0/s1
InChIKeyLMYVXVSBUCQWIT-HVFMWXBMSA-N
MW399.62 g/mol
LogP4.00
Rot. Bonds12

About 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide

2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide (PubChem CID 144871501) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
PubChem CID144871501
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC Name2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
SMILESCCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C)C(CC)[C@@H](C)C(C)C
InChIInChI=1S/C22H45N3O3/c1-11-16(6)21(19(13-3)28-10)25(9)20(26)14-23-22(27)24(8)18(12-2)17(7)15(4)5/h15-19,21H,11-14H2,1-10H3,(H,23,27)/t16?,17-,18?,19?,21?/m0/s1
InChIKeyLMYVXVSBUCQWIT-HVFMWXBMSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179
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
2-[[3-aminopropyl(propan-2-yl)carbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
CID 144975458
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429060
N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 170042358
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
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-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 130462414
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 58490991

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide?
The IUPAC name of 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide (CID 144871501) is 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide?
The canonical SMILES for 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide is CCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)N(C)C(CC)[C@@H](C)C(C)C.
What is the InChIKey of 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide?
The InChIKey is LMYVXVSBUCQWIT-HVFMWXBMSA-N. The full InChI is InChI=1S/C22H45N3O3/c1-11-16(6)21(19(13-3)28-10)25(9)20(26)14-23-22(27)24(8)18(12-2)17(7)15(4)5/h15-19,21H,11-14H2,1-10H3,(H,23,27)/t16?,17-,18?,19?,21?/m0/s1.
What are the key properties of 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide?
2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide has a molecular weight of 399.62 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide is sourced from PubChem (CID 144871501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).