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

C66H86N4O10S2 — CID 5481266

IUPAC(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(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)(C)C
InChIInChI=1S/C66H86N4O10S2/c1-63(2,3)57(69-59(73)49(41-81(77,78)65(7,8)9)39-47-33-23-31-45-29-19-21-35-51(45)47)61(75)67-53(37-43-25-15-13-16-26-43)55(71)56(72)54(38-44-27-17-14-18-28-44)68-62(76)58(64(4,5)6)70-60(74)50(42-82(79,80)66(10,11)12)40-48-34-24-32-46-30-20-22-36-52(46)48/h13-36,49-50,53-58,71-72H,37-42H2,1-12H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeySOBDWGJBILHOOO-RSGJQRJLSA-N
MW1159.57 g/mol
LogP8.68
Rot. Bonds23

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

(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide (PubChem CID 5481266) has the molecular formula C66H86N4O10S2 and a molecular weight of 1159.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide
PubChem CID5481266
Molecular FormulaC66H86N4O10S2
Molecular Weight1159.57 g/mol
Exact Mass1158.58
IUPAC Name(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(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)(C)C
InChIInChI=1S/C66H86N4O10S2/c1-63(2,3)57(69-59(73)49(41-81(77,78)65(7,8)9)39-47-33-23-31-45-29-19-21-35-51(45)47)61(75)67-53(37-43-25-15-13-16-26-43)55(71)56(72)54(38-44-27-17-14-18-28-44)68-62(76)58(64(4,5)6)70-60(74)50(42-82(79,80)66(10,11)12)40-48-34-24-32-46-30-20-22-36-52(46)48/h13-36,49-50,53-58,71-72H,37-42H2,1-12H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeySOBDWGJBILHOOO-RSGJQRJLSA-N
XLogP8.68
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
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-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide (CID 5481266) is (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide is CC(C)(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)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is SOBDWGJBILHOOO-RSGJQRJLSA-N. The full InChI is InChI=1S/C66H86N4O10S2/c1-63(2,3)57(69-59(73)49(41-81(77,78)65(7,8)9)39-47-33-23-31-45-29-19-21-35-51(45)47)61(75)67-53(37-43-25-15-13-16-26-43)55(71)56(72)54(38-44-27-17-14-18-28-44)68-62(76)58(64(4,5)6)70-60(74)50(42-82(79,80)66(10,11)12)40-48-34-24-32-46-30-20-22-36-52(46)48/h13-36,49-50,53-58,71-72H,37-42H2,1-12H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55-,56-,57-,58-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 1159.57 g/mol, XLogP of 8.68, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 5481266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).