methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate

C44H49N3O4S — CID 18933001

IUPACmethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc3ccccc23)CCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H49N3O4S/c1-43(2,3)51-42(49)45-38(32-52-44(35-20-8-5-9-21-35,36-22-10-6-11-23-36)37-24-12-7-13-25-37)30-47-28-27-46(31-40(47)41(48)50-4)29-34-19-16-18-33-17-14-15-26-39(33)34/h5-26,38,40H,27-32H2,1-4H3,(H,45,49)
InChIKeyQKQAZQUNOOXKHH-UHFFFAOYSA-N
MW715.96 g/mol
LogP8.12
Rot. Bonds12

About methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate (PubChem CID 18933001) has the molecular formula C44H49N3O4S and a molecular weight of 715.96 g/mol. Its IUPAC name is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate
PubChem CID18933001
Molecular FormulaC44H49N3O4S
Molecular Weight715.96 g/mol
Exact Mass715.34
IUPAC Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc3ccccc23)CCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H49N3O4S/c1-43(2,3)51-42(49)45-38(32-52-44(35-20-8-5-9-21-35,36-22-10-6-11-23-36)37-24-12-7-13-25-37)30-47-28-27-46(31-40(47)41(48)50-4)29-34-19-16-18-33-17-14-15-26-39(33)34/h5-26,38,40H,27-32H2,1-4H3,(H,45,49)
InChIKeyQKQAZQUNOOXKHH-UHFFFAOYSA-N
XLogP8.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.96
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate with MolForge

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Related Compounds

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
CID 67752560
tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
CID 67797247
(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845041
2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845037
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57064795
tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
CID 10652165

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate (CID 18933001) is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate is COC(=O)C1CN(Cc2cccc3ccccc23)CCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate?
The InChIKey is QKQAZQUNOOXKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O4S/c1-43(2,3)51-42(49)45-38(32-52-44(35-20-8-5-9-21-35,36-22-10-6-11-23-36)37-24-12-7-13-25-37)30-47-28-27-46(31-40(47)41(48)50-4)29-34-19-16-18-33-17-14-15-26-39(33)34/h5-26,38,40H,27-32H2,1-4H3,(H,45,49).
What are the key properties of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate?
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate has a molecular weight of 715.96 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 18933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).