tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate

C47H53N3O4S — CID 67797247

IUPACtert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIInChI=1S/C47H53N3O4S/c1-46(2,3)54-45(52)48-39(34-55-47(36-18-7-4-8-19-36,37-20-9-5-10-21-37)38-22-11-6-12-23-38)32-49-29-30-50(33-40(49)28-31-53-41-26-27-41)44(51)43-25-15-17-35-16-13-14-24-42(35)43/h4-25,39-41H,26-34H2,1-3H3,(H,48,52)/t39-,40+/m1/s1
InChIKeyLTODKXAJFRQHBO-PVXQIPPMSA-N
MW756.03 g/mol
LogP9.15
Rot. Bonds14

About tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate (PubChem CID 67797247) has the molecular formula C47H53N3O4S and a molecular weight of 756.03 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
PubChem CID67797247
Molecular FormulaC47H53N3O4S
Molecular Weight756.03 g/mol
Exact Mass755.38
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIInChI=1S/C47H53N3O4S/c1-46(2,3)54-45(52)48-39(34-55-47(36-18-7-4-8-19-36,37-20-9-5-10-21-37)38-22-11-6-12-23-38)32-49-29-30-50(33-40(49)28-31-53-41-26-27-41)44(51)43-25-15-17-35-16-13-14-24-42(35)43/h4-25,39-41H,26-34H2,1-3H3,(H,48,52)/t39-,40+/m1/s1
InChIKeyLTODKXAJFRQHBO-PVXQIPPMSA-N
XLogP9.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.03
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylate
CID 18933001
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
CID 67752560
tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
CID 12966830
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
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
(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
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 22941566
tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate
CID 67752567
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57064795
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate (CID 67797247) is tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate?
The InChIKey is LTODKXAJFRQHBO-PVXQIPPMSA-N. The full InChI is InChI=1S/C47H53N3O4S/c1-46(2,3)54-45(52)48-39(34-55-47(36-18-7-4-8-19-36,37-20-9-5-10-21-37)38-22-11-6-12-23-38)32-49-29-30-50(33-40(49)28-31-53-41-26-27-41)44(51)43-25-15-17-35-16-13-14-24-42(35)43/h4-25,39-41H,26-34H2,1-3H3,(H,48,52)/t39-,40+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate has a molecular weight of 756.03 g/mol, XLogP of 9.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 67797247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).