(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide

C52H68N6O6S — CID 59222860

IUPAC(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide
SMILESCCC[C@@H](C)NC(=O)N[C@H](C)CCC(=O)N[C@H](C)CCC(=O)N[C@@H](CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C52H68N6O6S/c1-7-21-36(3)54-51(64)55-38(5)31-32-47(60)53-37(4)30-33-48(61)56-44(8-2)49(62)57-45(34-40-22-13-9-14-23-40)50(63)58-46(39(6)59)35-65-52(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43/h9-20,22-29,36-38,44-46H,7-8,21,30-35H2,1-6H3,(H,53,60)(H,56,61)(H,57,62)(H,58,63)(H2,54,55,64)/t36-,37-,38-,44+,45+,46+/m1/s1
InChIKeyYZVFAFFAGUOIFM-ILLILJCYSA-N
MW905.22 g/mol
LogP7.35
Rot. Bonds26

About (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide

(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide (PubChem CID 59222860) has the molecular formula C52H68N6O6S and a molecular weight of 905.22 g/mol. Its IUPAC name is (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide
PubChem CID59222860
Molecular FormulaC52H68N6O6S
Molecular Weight905.22 g/mol
Exact Mass904.49
IUPAC Name(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide
SMILESCCC[C@@H](C)NC(=O)N[C@H](C)CCC(=O)N[C@H](C)CCC(=O)N[C@@H](CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C52H68N6O6S/c1-7-21-36(3)54-51(64)55-38(5)31-32-47(60)53-37(4)30-33-48(61)56-44(8-2)49(62)57-45(34-40-22-13-9-14-23-40)50(63)58-46(39(6)59)35-65-52(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43/h9-20,22-29,36-38,44-46H,7-8,21,30-35H2,1-6H3,(H,53,60)(H,56,61)(H,57,62)(H,58,63)(H2,54,55,64)/t36-,37-,38-,44+,45+,46+/m1/s1
InChIKeyYZVFAFFAGUOIFM-ILLILJCYSA-N
XLogP7.35
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.22
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide with MolForge

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Related Compounds

6-(2-benzylbutanoylamino)-5-oxo-N-[5-(pentan-2-ylcarbamoylamino)hexyl]-7-phenylheptanamide
CID 167639117
benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 159828634
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 91417271
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
CID 99653819
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155138474
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide?
The IUPAC name of (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide (CID 59222860) is (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide.
What is the SMILES notation for (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide?
The canonical SMILES for (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide is CCC[C@@H](C)NC(=O)N[C@H](C)CCC(=O)N[C@H](C)CCC(=O)N[C@@H](CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide?
The InChIKey is YZVFAFFAGUOIFM-ILLILJCYSA-N. The full InChI is InChI=1S/C52H68N6O6S/c1-7-21-36(3)54-51(64)55-38(5)31-32-47(60)53-37(4)30-33-48(61)56-44(8-2)49(62)57-45(34-40-22-13-9-14-23-40)50(63)58-46(39(6)59)35-65-52(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43/h9-20,22-29,36-38,44-46H,7-8,21,30-35H2,1-6H3,(H,53,60)(H,56,61)(H,57,62)(H,58,63)(H2,54,55,64)/t36-,37-,38-,44+,45+,46+/m1/s1.
What are the key properties of (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide?
(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide has a molecular weight of 905.22 g/mol, XLogP of 7.35, 26 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 59222860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).