(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid

C43H77N3O10Si — CID 154373040

IUPAC(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid
SMILESCOCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@H](C(N)[C@](O[SiH](C)C)(C(=O)O)C(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C43H77N3O10Si/c1-29(2)31(26-34(39(48)55-42(8,9)10)36(41(5,6)7)37(44)43(30(3)4,40(49)50)56-57(12)13)28-45-38(47)33-17-16-32(27-35(33)54-22-15-14-21-51-11)53-25-20-46-18-23-52-24-19-46/h16-17,27,29-31,34,36-37,57H,14-15,18-26,28,44H2,1-13H3,(H,45,47)(H,49,50)/t31-,34+,36-,37?,43+/m1/s1
InChIKeyCMYWVQCUPYTLNH-YRBOEJODSA-N
MW824.19 g/mol
LogP6.02
Rot. Bonds24

About (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid

(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid (PubChem CID 154373040) has the molecular formula C43H77N3O10Si and a molecular weight of 824.19 g/mol. Its IUPAC name is (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid
PubChem CID154373040
Molecular FormulaC43H77N3O10Si
Molecular Weight824.19 g/mol
Exact Mass823.54
IUPAC Name(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid
SMILESCOCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@H](C(N)[C@](O[SiH](C)C)(C(=O)O)C(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C43H77N3O10Si/c1-29(2)31(26-34(39(48)55-42(8,9)10)36(41(5,6)7)37(44)43(30(3)4,40(49)50)56-57(12)13)28-45-38(47)33-17-16-32(27-35(33)54-22-15-14-21-51-11)53-25-20-46-18-23-52-24-19-46/h16-17,27,29-31,34,36-37,57H,14-15,18-26,28,44H2,1-13H3,(H,45,47)(H,49,50)/t31-,34+,36-,37?,43+/m1/s1
InChIKeyCMYWVQCUPYTLNH-YRBOEJODSA-N
XLogP6.02
TPSA168.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.19
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid 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

N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide
CID 139699232
N-[4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-4-(2-amino-2-oxoethoxy)-2-(4-methoxybutoxy)benzamide
CID 22377887
tert-butyl (2S,3S,5S)-2-[(2S)-2-[amino-[[4-hydroxy-2-(4-methoxybutoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-6-methyl-5-(2-morpholin-4-ylethylcarbamoyl)heptanoate
CID 90699075
N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide
CID 139699253
tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate
CID 91486831
N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide
CID 10461102
tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
CID 67752843
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
4-methoxy-N-[(2R)-2-methyl-3-morpholin-4-ylpropyl]-2-propan-2-yloxybenzamide
CID 124738801
3-amino-2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]butanamide
CID 120503385
methyl 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 143419572

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid?
The IUPAC name of (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid (CID 154373040) is (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid.
What is the SMILES notation for (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid?
The canonical SMILES for (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid is COCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@H](C(N)[C@](O[SiH](C)C)(C(=O)O)C(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid?
The InChIKey is CMYWVQCUPYTLNH-YRBOEJODSA-N. The full InChI is InChI=1S/C43H77N3O10Si/c1-29(2)31(26-34(39(48)55-42(8,9)10)36(41(5,6)7)37(44)43(30(3)4,40(49)50)56-57(12)13)28-45-38(47)33-17-16-32(27-35(33)54-22-15-14-21-51-11)53-25-20-46-18-23-52-24-19-46/h16-17,27,29-31,34,36-37,57H,14-15,18-26,28,44H2,1-13H3,(H,45,47)(H,49,50)/t31-,34+,36-,37?,43+/m1/s1.
What are the key properties of (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid?
(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid has a molecular weight of 824.19 g/mol, XLogP of 6.02, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 154373040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).