(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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide

C62H78N4O12S2 — CID 5481271

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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide
SMILESCC(O)[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)O
InChIInChI=1S/C62H78N4O12S2/c1-39(67)53(65-57(71)47(37-79(75,76)61(3,4)5)35-45-29-19-27-43-25-15-17-31-49(43)45)59(73)63-51(33-41-21-11-9-12-22-41)55(69)56(70)52(34-42-23-13-10-14-24-42)64-60(74)54(40(2)68)66-58(72)48(38-80(77,78)62(6,7)8)36-46-30-20-28-44-26-16-18-32-50(44)46/h9-32,39-40,47-48,51-56,67-70H,33-38H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39?,40?,47-,48-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyGGOAKCVNIHNGKZ-LFMLPYNYSA-N
MW1135.46 g/mol
LogP5.35
Rot. Bonds25

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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide

(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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide (PubChem CID 5481271) has the molecular formula C62H78N4O12S2 and a molecular weight of 1135.46 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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide.

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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide
PubChem CID5481271
Molecular FormulaC62H78N4O12S2
Molecular Weight1135.46 g/mol
Exact Mass1134.51
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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide
SMILESCC(O)[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)O
InChIInChI=1S/C62H78N4O12S2/c1-39(67)53(65-57(71)47(37-79(75,76)61(3,4)5)35-45-29-19-27-43-25-15-17-31-49(43)45)59(73)63-51(33-41-21-11-9-12-22-41)55(69)56(70)52(34-42-23-13-10-14-24-42)64-60(74)54(40(2)68)66-58(72)48(38-80(77,78)62(6,7)8)36-46-30-20-28-44-26-16-18-32-50(44)46/h9-32,39-40,47-48,51-56,67-70H,33-38H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39?,40?,47-,48-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyGGOAKCVNIHNGKZ-LFMLPYNYSA-N
XLogP5.35
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.46
LogP ≤ 55.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide with MolForge

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Related Compounds

N-(1-Benzyl-2,3-dihydroxy-4-{3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-YL-propionylamino]-butyrylamino}-5-phenyl-pentyl)-3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-YL-propionylamino]-butyramide
CID 5481286
2-[[(2S)-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-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 5496925
(2S)-N-[(1S,2R,3R,4S)-1-benzyl-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-pentanamide
CID 5481265
(2S)-N-[(1S,2R,3R,4S)-1-benzyl-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3,3-dimethyl-butanamide
CID 5481266
[2-(2-Methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-YL-propionyl-valinyl]-phenylalaninol
CID 445659
(4S)-5-[[(1S,2R,3R,4S)-1-benzyl-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]amino]-4-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-5-oxo-pentanoic acid
CID 471932
(2S)-N-[(1S)-2-[[(1S,2R,3R,4S)-1-benzyl-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-2-cyclopentyl-acetyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]amino]-1-cyclopentyl-2-oxo-ethyl]-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanamide
CID 5481268
(2S)-N-[(1S,2R,3R,4S)-1-benzyl-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]pentanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]pentanamide
CID 5481269
H-Cys(1)-Phe-Phe-D-2Nal-Lys-Thr-Phe-Cys(1)-OH
CID 11378229
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
CID 45485330
(2R)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(6R,7R,8R,9S)-9-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-7,8-dihydroxytetradecan-6-yl]-3-methylbutanamide
CID 45485371
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-N-[(2R,3R)-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-butyl]-3-methyl-butanamide
CID 471914

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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide?
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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide (CID 5481271) 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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide.
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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide?
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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide is CC(O)[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)O.
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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide?
The InChIKey is GGOAKCVNIHNGKZ-LFMLPYNYSA-N. The full InChI is InChI=1S/C62H78N4O12S2/c1-39(67)53(65-57(71)47(37-79(75,76)61(3,4)5)35-45-29-19-27-43-25-15-17-31-49(43)45)59(73)63-51(33-41-21-11-9-12-22-41)55(69)56(70)52(34-42-23-13-10-14-24-42)64-60(74)54(40(2)68)66-58(72)48(38-80(77,78)62(6,7)8)36-46-30-20-28-44-26-16-18-32-50(44)46/h9-32,39-40,47-48,51-56,67-70H,33-38H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39?,40?,47-,48-,51+,52+,53+,54+,55-,56-/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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide?
(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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide has a molecular weight of 1135.46 g/mol, XLogP of 5.35, 25 rotatable bonds, 8 hydrogen bond donors, and 12 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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 5481271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).