methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate

C51H55N3O5S — CID 67602036

IUPACmethyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccccc1)c1cc(NCC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)c2ccccc2c1
InChIInChI=1S/C51H55N3O5S/c1-36(2)31-46(48(56)58-6)54(47(55)37-21-11-7-12-22-37)43-32-38-23-19-20-30-44(38)45(33-43)52-34-42(53-49(57)59-50(3,4)5)35-60-51(39-24-13-8-14-25-39,40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-30,32-33,36,42,46,52H,31,34-35H2,1-6H3,(H,53,57)/t42?,46-/m0/s1
InChIKeyWPQQHXUQDKIATJ-FLDCQSRISA-N
MW822.08 g/mol
LogP11.10
Rot. Bonds16

About methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate (PubChem CID 67602036) has the molecular formula C51H55N3O5S and a molecular weight of 822.08 g/mol. Its IUPAC name is methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate
PubChem CID67602036
Molecular FormulaC51H55N3O5S
Molecular Weight822.08 g/mol
Exact Mass821.39
IUPAC Namemethyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccccc1)c1cc(NCC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)c2ccccc2c1
InChIInChI=1S/C51H55N3O5S/c1-36(2)31-46(48(56)58-6)54(47(55)37-21-11-7-12-22-37)43-32-38-23-19-20-30-44(38)45(33-43)52-34-42(53-49(57)59-50(3,4)5)35-60-51(39-24-13-8-14-25-39,40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-30,32-33,36,42,46,52H,31,34-35H2,1-6H3,(H,53,57)/t42?,46-/m0/s1
InChIKeyWPQQHXUQDKIATJ-FLDCQSRISA-N
XLogP11.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.08
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
CID 10652165
tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate
CID 54371837
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 22941566
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate
CID 18933001
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
CID 67752560
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
tert-butyl N-[1-[[2-(dimethylamino)-2-phenylacetyl]amino]-4-methylpentan-2-yl]carbamate
CID 110627490

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate (CID 67602036) is methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(C(=O)c1ccccc1)c1cc(NCC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)c2ccccc2c1.
What is the InChIKey of methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate?
The InChIKey is WPQQHXUQDKIATJ-FLDCQSRISA-N. The full InChI is InChI=1S/C51H55N3O5S/c1-36(2)31-46(48(56)58-6)54(47(55)37-21-11-7-12-22-37)43-32-38-23-19-20-30-44(38)45(33-43)52-34-42(53-49(57)59-50(3,4)5)35-60-51(39-24-13-8-14-25-39,40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-30,32-33,36,42,46,52H,31,34-35H2,1-6H3,(H,53,57)/t42?,46-/m0/s1.
What are the key properties of methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate has a molecular weight of 822.08 g/mol, XLogP of 11.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzoyl-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalen-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 67602036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).