benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate

C41H63Cl3N8O12S — CID 131715392

IUPACbenzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C41H63Cl3N8O12S/c1-9-24(4)32(37(59)47-27(17-18-65-8)36(58)51-52-39(61)63-22-41(42,43)44)50-35(57)29(20-31(54)62-21-25-13-11-10-12-14-25)48-33(55)26(15-16-30(45)53)46-34(56)28(19-23(2)3)49-38(60)64-40(5,6)7/h10-14,23-24,26-29,32H,9,15-22H2,1-8H3,(H2,45,53)(H,46,56)(H,47,59)(H,48,55)(H,49,60)(H,50,57)(H,51,58)(H,52,61)/t24-,26-,27-,28-,29-,32?/m0/s1
InChIKeyKANJWRQLILAMJS-PTJYGBSYSA-N
MW998.42 g/mol
LogP3.19
Rot. Bonds25

About benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate

benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 131715392) has the molecular formula C41H63Cl3N8O12S and a molecular weight of 998.42 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID131715392
Molecular FormulaC41H63Cl3N8O12S
Molecular Weight998.42 g/mol
Exact Mass996.34
IUPAC Namebenzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C41H63Cl3N8O12S/c1-9-24(4)32(37(59)47-27(17-18-65-8)36(58)51-52-39(61)63-22-41(42,43)44)50-35(57)29(20-31(54)62-21-25-13-11-10-12-14-25)48-33(55)26(15-16-30(45)53)46-34(56)28(19-23(2)3)49-38(60)64-40(5,6)7/h10-14,23-24,26-29,32H,9,15-22H2,1-8H3,(H2,45,53)(H,46,56)(H,47,59)(H,48,55)(H,49,60)(H,50,57)(H,51,58)(H,52,61)/t24-,26-,27-,28-,29-,32?/m0/s1
InChIKeyKANJWRQLILAMJS-PTJYGBSYSA-N
XLogP3.19
TPSA291.55 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.42
LogP ≤ 53.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19997707
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18299324
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 52913714
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175765677

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 131715392) is benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate is CC[C@H](C)C(NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is KANJWRQLILAMJS-PTJYGBSYSA-N. The full InChI is InChI=1S/C41H63Cl3N8O12S/c1-9-24(4)32(37(59)47-27(17-18-65-8)36(58)51-52-39(61)63-22-41(42,43)44)50-35(57)29(20-31(54)62-21-25-13-11-10-12-14-25)48-33(55)26(15-16-30(45)53)46-34(56)28(19-23(2)3)49-38(60)64-40(5,6)7/h10-14,23-24,26-29,32H,9,15-22H2,1-8H3,(H2,45,53)(H,46,56)(H,47,59)(H,48,55)(H,49,60)(H,50,57)(H,51,58)(H,52,61)/t24-,26-,27-,28-,29-,32?/m0/s1.
What are the key properties of benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 998.42 g/mol, XLogP of 3.19, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-3-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[2-(2,2,2-trichloroethoxycarbonyl)hydrazinyl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 131715392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).