(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid

C63H95N7O11S2 — CID 100950813

IUPAC(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
SMILESCC[C@H](CC(=O)N[C@@H](CSCc1ccccc1)CC(=O)N[C@H](CC(=O)O)CC(C)C)NC(=O)C[C@H](COCc1ccccc1)NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](CSCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C63H95N7O11S2/c1-11-48(29-55(71)68-52(40-82-38-46-23-17-13-18-24-46)32-59(75)66-50(28-43(4)5)34-61(77)78)64-57(73)31-51(37-80-36-45-21-15-12-16-22-45)67-56(72)30-49(27-42(2)3)65-58(74)33-53(41-83-39-47-25-19-14-20-26-47)69-60(76)35-54(44(6)7)70-62(79)81-63(8,9)10/h12-26,42-44,48-54H,11,27-41H2,1-10H3,(H,64,73)(H,65,74)(H,66,75)(H,67,72)(H,68,71)(H,69,76)(H,70,79)(H,77,78)/t48-,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyWBAYJTUEGWEYAX-HRUTZJSRSA-N
MW1190.62 g/mol
LogP8.85
Rot. Bonds39

About (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid

(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid (PubChem CID 100950813) has the molecular formula C63H95N7O11S2 and a molecular weight of 1190.62 g/mol. Its IUPAC name is (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
PubChem CID100950813
Molecular FormulaC63H95N7O11S2
Molecular Weight1190.62 g/mol
Exact Mass1189.65
IUPAC Name(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
SMILESCC[C@H](CC(=O)N[C@@H](CSCc1ccccc1)CC(=O)N[C@H](CC(=O)O)CC(C)C)NC(=O)C[C@H](COCc1ccccc1)NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](CSCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C63H95N7O11S2/c1-11-48(29-55(71)68-52(40-82-38-46-23-17-13-18-24-46)32-59(75)66-50(28-43(4)5)34-61(77)78)64-57(73)31-51(37-80-36-45-21-15-12-16-22-45)67-56(72)30-49(27-42(2)3)65-58(74)33-53(41-83-39-47-25-19-14-20-26-47)69-60(76)35-54(44(6)7)70-62(79)81-63(8,9)10/h12-26,42-44,48-54H,11,27-41H2,1-10H3,(H,64,73)(H,65,74)(H,66,75)(H,67,72)(H,68,71)(H,69,76)(H,70,79)(H,77,78)/t48-,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyWBAYJTUEGWEYAX-HRUTZJSRSA-N
XLogP8.85
TPSA259.46 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.62
LogP ≤ 58.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate
CID 15454819
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
CID 59347976

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid (CID 100950813) is (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid is CC[C@H](CC(=O)N[C@@H](CSCc1ccccc1)CC(=O)N[C@H](CC(=O)O)CC(C)C)NC(=O)C[C@H](COCc1ccccc1)NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](CSCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?
The InChIKey is WBAYJTUEGWEYAX-HRUTZJSRSA-N. The full InChI is InChI=1S/C63H95N7O11S2/c1-11-48(29-55(71)68-52(40-82-38-46-23-17-13-18-24-46)32-59(75)66-50(28-43(4)5)34-61(77)78)64-57(73)31-51(37-80-36-45-21-15-12-16-22-45)67-56(72)30-49(27-42(2)3)65-58(74)33-53(41-83-39-47-25-19-14-20-26-47)69-60(76)35-54(44(6)7)70-62(79)81-63(8,9)10/h12-26,42-44,48-54H,11,27-41H2,1-10H3,(H,64,73)(H,65,74)(H,66,75)(H,67,72)(H,68,71)(H,69,76)(H,70,79)(H,77,78)/t48-,49+,50+,51-,52-,53-,54-/m1/s1.
What are the key properties of (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?
(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid has a molecular weight of 1190.62 g/mol, XLogP of 8.85, 39 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 100950813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).