ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C25H48N2O5 — CID 58490991

IUPACethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC)OC)C(C)C)C(C)C
InChIInChI=1S/C25H48N2O5/c1-12-18(8)23(21(13-2)31-11)26(9)24(29)19(16(4)5)15-20(28)22(17(6)7)27(10)25(30)32-14-3/h16-19,21-23H,12-15H2,1-11H3/t18-,19-,21+,22-,23-/m0/s1
InChIKeyLBMAKZAHKPMDLF-WIEKXJNISA-N
MW456.67 g/mol
LogP4.63
Rot. Bonds14

About ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 58490991) has the molecular formula C25H48N2O5 and a molecular weight of 456.67 g/mol. Its IUPAC name is ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
PubChem CID58490991
Molecular FormulaC25H48N2O5
Molecular Weight456.67 g/mol
Exact Mass456.36
IUPAC Nameethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC)OC)C(C)C)C(C)C
InChIInChI=1S/C25H48N2O5/c1-12-18(8)23(21(13-2)31-11)26(9)24(29)19(16(4)5)15-20(28)22(17(6)7)27(10)25(30)32-14-3/h16-19,21-23H,12-15H2,1-11H3/t18-,19-,21+,22-,23-/m0/s1
InChIKeyLBMAKZAHKPMDLF-WIEKXJNISA-N
XLogP4.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
ethyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158248032
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The IUPAC name of 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) is ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC)OC)C(C)C)C(C)C.
What is the InChIKey of ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The InChIKey is LBMAKZAHKPMDLF-WIEKXJNISA-N. The full InChI is InChI=1S/C25H48N2O5/c1-12-18(8)23(21(13-2)31-11)26(9)24(29)19(16(4)5)15-20(28)22(17(6)7)27(10)25(30)32-14-3/h16-19,21-23H,12-15H2,1-11H3/t18-,19-,21+,22-,23-/m0/s1.
What are the key properties of ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 456.67 g/mol, XLogP of 4.63, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58490991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).