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

C43H47N3O4S — CID 67752560

IUPAC1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(Cc2cccc3ccccc23)CC1C(=O)O
InChIInChI=1S/C43H47N3O4S/c1-42(2,3)50-41(49)44-37(29-46-27-26-45(30-39(46)40(47)48)28-33-18-15-17-32-16-13-14-25-38(32)33)31-51-43(34-19-7-4-8-20-34,35-21-9-5-10-22-35)36-23-11-6-12-24-36/h4-25,37,39H,26-31H2,1-3H3,(H,44,49)(H,47,48)
InChIKeyHXZRFOJSEPCJFU-UHFFFAOYSA-N
MW701.93 g/mol
LogP8.03
Rot. Bonds12

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

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 67752560) has the molecular formula C43H47N3O4S and a molecular weight of 701.93 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
PubChem CID67752560
Molecular FormulaC43H47N3O4S
Molecular Weight701.93 g/mol
Exact Mass701.33
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(Cc2cccc3ccccc23)CC1C(=O)O
InChIInChI=1S/C43H47N3O4S/c1-42(2,3)50-41(49)44-37(29-46-27-26-45(30-39(46)40(47)48)28-33-18-15-17-32-16-13-14-25-38(32)33)31-51-43(34-19-7-4-8-20-34,35-21-9-5-10-22-35)36-23-11-6-12-24-36/h4-25,37,39H,26-31H2,1-3H3,(H,44,49)(H,47,48)
InChIKeyHXZRFOJSEPCJFU-UHFFFAOYSA-N
XLogP8.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.93
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid (CID 67752560) is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1CCN(Cc2cccc3ccccc23)CC1C(=O)O.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is HXZRFOJSEPCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O4S/c1-42(2,3)50-41(49)44-37(29-46-27-26-45(30-39(46)40(47)48)28-33-18-15-17-32-16-13-14-25-38(32)33)31-51-43(34-19-7-4-8-20-34,35-21-9-5-10-22-35)36-23-11-6-12-24-36/h4-25,37,39H,26-31H2,1-3H3,(H,44,49)(H,47,48).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 701.93 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-4-(naphthalen-1-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 67752560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).