(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide

C66H86N4O10S2 — CID 50897026

IUPAC(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)CC
InChIInChI=1S/C66H86N4O10S2/c1-11-43(3)57(69-61(73)51(41-81(77,78)65(5,6)7)39-49-33-23-31-47-29-19-21-35-53(47)49)63(75)67-55(37-45-25-15-13-16-26-45)59(71)60(72)56(38-46-27-17-14-18-28-46)68-64(76)58(44(4)12-2)70-62(74)52(42-82(79,80)66(8,9)10)40-50-34-24-32-48-30-20-22-36-54(48)50/h13-36,43-44,51-52,55-60,71-72H,11-12,37-42H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t43?,44?,51-,52-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyJVAMRDSFPDHJST-PVPIMHOXSA-N
MW1159.57 g/mol
LogP8.68
Rot. Bonds27

About (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide

(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide (PubChem CID 50897026) has the molecular formula C66H86N4O10S2 and a molecular weight of 1159.57 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
PubChem CID50897026
Molecular FormulaC66H86N4O10S2
Molecular Weight1159.57 g/mol
Exact Mass1158.58
IUPAC Name(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)CC
InChIInChI=1S/C66H86N4O10S2/c1-11-43(3)57(69-61(73)51(41-81(77,78)65(5,6)7)39-49-33-23-31-47-29-19-21-35-53(47)49)63(75)67-55(37-45-25-15-13-16-26-45)59(71)60(72)56(38-46-27-17-14-18-28-46)68-64(76)58(44(4)12-2)70-62(74)52(42-82(79,80)66(8,9)10)40-50-34-24-32-48-30-20-22-36-54(48)50/h13-36,43-44,51-52,55-60,71-72H,11-12,37-42H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t43?,44?,51-,52-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyJVAMRDSFPDHJST-PVPIMHOXSA-N
XLogP8.68
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.57
LogP ≤ 58.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide 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

[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
CID 5479490
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
CID 18659799
(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
CID 54220692
(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide
CID 146816810
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
CID 10101079
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
CID 57324589
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 15708159
(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 71403301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide (CID 50897026) is (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)CC.
What is the InChIKey of (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide?
The InChIKey is JVAMRDSFPDHJST-PVPIMHOXSA-N. The full InChI is InChI=1S/C66H86N4O10S2/c1-11-43(3)57(69-61(73)51(41-81(77,78)65(5,6)7)39-49-33-23-31-47-29-19-21-35-53(47)49)63(75)67-55(37-45-25-15-13-16-26-45)59(71)60(72)56(38-46-27-17-14-18-28-46)68-64(76)58(44(4)12-2)70-62(74)52(42-82(79,80)66(8,9)10)40-50-34-24-32-48-30-20-22-36-54(48)50/h13-36,43-44,51-52,55-60,71-72H,11-12,37-42H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t43?,44?,51-,52-,55-,56-,57-,58-,59+,60+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide?
(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide has a molecular weight of 1159.57 g/mol, XLogP of 8.68, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 50897026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).