N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate

C35H52N3O9- — CID 57370669

IUPACN-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
SMILESCOCCNC(=O)[C@@H](NC(=O)[C@H](Cc1cc(OC)c(OC)c(OC)c1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C)C(C)C
InChIInChI=1S/C35H53N3O9/c1-22(2)30(33(41)36-15-16-44-6)37-32(40)25(17-24-19-28(45-7)31(47-9)29(20-24)46-8)21-27(39)26(18-23-13-11-10-12-14-23)38(34(42)43)35(3,4)5/h10-14,19-20,22,25-27,30,39H,15-18,21H2,1-9H3,(H,36,41)(H,37,40)(H,42,43)/p-1/t25-,26+,27+,30+/m1/s1
InChIKeyINGUQMAXZRDDJS-VEAWFHDZSA-M
MW658.81 g/mol
LogP2.58
Rot. Bonds18

About N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate

N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate (PubChem CID 57370669) has the molecular formula C35H52N3O9- and a molecular weight of 658.81 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
PubChem CID57370669
Molecular FormulaC35H52N3O9-
Molecular Weight658.81 g/mol
Exact Mass658.37
IUPAC NameN-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
SMILESCOCCNC(=O)[C@@H](NC(=O)[C@H](Cc1cc(OC)c(OC)c(OC)c1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C)C(C)C
InChIInChI=1S/C35H53N3O9/c1-22(2)30(33(41)36-15-16-44-6)37-32(40)25(17-24-19-28(45-7)31(47-9)29(20-24)46-8)21-27(39)26(18-23-13-11-10-12-14-23)38(34(42)43)35(3,4)5/h10-14,19-20,22,25-27,30,39H,15-18,21H2,1-9H3,(H,36,41)(H,37,40)(H,42,43)/p-1/t25-,26+,27+,30+/m1/s1
InChIKeyINGUQMAXZRDDJS-VEAWFHDZSA-M
XLogP2.58
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.81
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid
CID 155072332
(2S)-2-[[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(2,3,4-trimethoxyphenyl)methyl]hexanoyl]amino]-3-methylbutanoic acid
CID 155321669
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 57366742
N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-8-oxooctan-4-yl]-N-tert-butylcarbamate
CID 57373655
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate
CID 54184012
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368212
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479288

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate (CID 57370669) is N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate is COCCNC(=O)[C@@H](NC(=O)[C@H](Cc1cc(OC)c(OC)c(OC)c1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C)C(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate?
The InChIKey is INGUQMAXZRDDJS-VEAWFHDZSA-M. The full InChI is InChI=1S/C35H53N3O9/c1-22(2)30(33(41)36-15-16-44-6)37-32(40)25(17-24-19-28(45-7)31(47-9)29(20-24)46-8)21-27(39)26(18-23-13-11-10-12-14-23)38(34(42)43)35(3,4)5/h10-14,19-20,22,25-27,30,39H,15-18,21H2,1-9H3,(H,36,41)(H,37,40)(H,42,43)/p-1/t25-,26+,27+,30+/m1/s1.
What are the key properties of N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate?
N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate has a molecular weight of 658.81 g/mol, XLogP of 2.58, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 57370669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).