tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

C40H68N2O9S2 — CID 131999132

IUPACtert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1
InChIInChI=1S/C40H68N2O9S2/c1-15-41-35(46)31(20-21-32(43)51-38(8,9)10)42-34(45)29-18-16-28(17-19-29)33(44)30(26-52-39(11,12)22-24-49-36(2,3)4)27-53(47,48)40(13,14)23-25-50-37(5,6)7/h16-19,30-31H,15,20-27H2,1-14H3,(H,41,46)(H,42,45)/t30?,31-/m0/s1
InChIKeySOFPBQXCGBDBKM-FLDQDSGZSA-N
MW785.12 g/mol
LogP6.96
Rot. Bonds21

About tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (PubChem CID 131999132) has the molecular formula C40H68N2O9S2 and a molecular weight of 785.12 g/mol. Its IUPAC name is tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
PubChem CID131999132
Molecular FormulaC40H68N2O9S2
Molecular Weight785.12 g/mol
Exact Mass784.44
IUPAC Nametert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1
InChIInChI=1S/C40H68N2O9S2/c1-15-41-35(46)31(20-21-32(43)51-38(8,9)10)42-34(45)29-18-16-28(17-19-29)33(44)30(26-52-39(11,12)22-24-49-36(2,3)4)27-53(47,48)40(13,14)23-25-50-37(5,6)7/h16-19,30-31H,15,20-27H2,1-14H3,(H,41,46)(H,42,45)/t30?,31-/m0/s1
InChIKeySOFPBQXCGBDBKM-FLDQDSGZSA-N
XLogP6.96
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.12
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
CID 131999079
tert-butyl (4S)-5-[[(2S,4S,6R)-4-hydroxy-6-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
CID 167172372
(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide
CID 146228293
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
CID 10677660
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588223

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (CID 131999132) is tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is CCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The InChIKey is SOFPBQXCGBDBKM-FLDQDSGZSA-N. The full InChI is InChI=1S/C40H68N2O9S2/c1-15-41-35(46)31(20-21-32(43)51-38(8,9)10)42-34(45)29-18-16-28(17-19-29)33(44)30(26-52-39(11,12)22-24-49-36(2,3)4)27-53(47,48)40(13,14)23-25-50-37(5,6)7/h16-19,30-31H,15,20-27H2,1-14H3,(H,41,46)(H,42,45)/t30?,31-/m0/s1.
What are the key properties of tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate has a molecular weight of 785.12 g/mol, XLogP of 6.96, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(ethylamino)-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 131999132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).