benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

C68H89N9O11S2 — CID 101360763

IUPACbenzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESC[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C68H89N9O11S2/c1-42(69-53(78)30-22-21-29-50-35-36-89-90-50)54(79)72-65(6,7)59(84)75-63(2,3)57(82)70-51(39-44-31-33-46-25-17-19-27-48(46)37-44)55(80)73-66(8,9)60(85)76-64(4,5)58(83)71-52(40-45-32-34-47-26-18-20-28-49(47)38-45)56(81)74-67(10,11)61(86)77-68(12,13)62(87)88-41-43-23-15-14-16-24-43/h14-20,23-28,31-34,37-38,42,50-52H,21-22,29-30,35-36,39-41H2,1-13H3,(H,69,78)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,81)(H,75,84)(H,76,85)(H,77,86)/t42-,50?,51-,52-/m0/s1
InChIKeyZFUSEOSVPHIOIG-IWZWZZTHSA-N
MW1272.65 g/mol
LogP7.08
Rot. Bonds29

About benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (PubChem CID 101360763) has the molecular formula C68H89N9O11S2 and a molecular weight of 1272.65 g/mol. Its IUPAC name is benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
PubChem CID101360763
Molecular FormulaC68H89N9O11S2
Molecular Weight1272.65 g/mol
Exact Mass1271.61
IUPAC Namebenzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESC[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C68H89N9O11S2/c1-42(69-53(78)30-22-21-29-50-35-36-89-90-50)54(79)72-65(6,7)59(84)75-63(2,3)57(82)70-51(39-44-31-33-46-25-17-19-27-48(46)37-44)55(80)73-66(8,9)60(85)76-64(4,5)58(83)71-52(40-45-32-34-47-26-18-20-28-49(47)38-45)56(81)74-67(10,11)61(86)77-68(12,13)62(87)88-41-43-23-15-14-16-24-43/h14-20,23-28,31-34,37-38,42,50-52H,21-22,29-30,35-36,39-41H2,1-13H3,(H,69,78)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,81)(H,75,84)(H,76,85)(H,77,86)/t42-,50?,51-,52-/m0/s1
InChIKeyZFUSEOSVPHIOIG-IWZWZZTHSA-N
XLogP7.08
TPSA288.20 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.65
LogP ≤ 57.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[5-(dithiolan-3-yl)pentylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(9-ethylcarbazol-3-yl)-1-oxopropan-2-yl]carbamate
CID 177428962
2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 90273826
2-amino-N-[1-[[1-[[1-[[1-[[3-(4-benzoylphenyl)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 138699197
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
CID 11598661
(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
CID 58754288
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 126614398
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 52609533
methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 102323639
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (CID 101360763) is benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The InChIKey is ZFUSEOSVPHIOIG-IWZWZZTHSA-N. The full InChI is InChI=1S/C68H89N9O11S2/c1-42(69-53(78)30-22-21-29-50-35-36-89-90-50)54(79)72-65(6,7)59(84)75-63(2,3)57(82)70-51(39-44-31-33-46-25-17-19-27-48(46)37-44)55(80)73-66(8,9)60(85)76-64(4,5)58(83)71-52(40-45-32-34-47-26-18-20-28-49(47)38-45)56(81)74-67(10,11)61(86)77-68(12,13)62(87)88-41-43-23-15-14-16-24-43/h14-20,23-28,31-34,37-38,42,50-52H,21-22,29-30,35-36,39-41H2,1-13H3,(H,69,78)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,81)(H,75,84)(H,76,85)(H,77,86)/t42-,50?,51-,52-/m0/s1.
What are the key properties of benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate has a molecular weight of 1272.65 g/mol, XLogP of 7.08, 29 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 101360763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).