tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate

C32H41N5O2 — CID 68925368

IUPACtert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C32H41N5O2/c1-31(2,3)39-30(38)34-25-17-19-37(22-25)28-26-16-10-11-18-32(27(26)35-29(33)36-28,20-23-12-6-4-7-13-23)21-24-14-8-5-9-15-24/h4-9,12-15,25H,10-11,16-22H2,1-3H3,(H,34,38)(H2,33,35,36)/t25-/m1/s1
InChIKeyLTUXARCNQBTGJZ-RUZDIDTESA-N
MW527.71 g/mol
LogP5.61
Rot. Bonds6

About tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 68925368) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID68925368
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Nametert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C32H41N5O2/c1-31(2,3)39-30(38)34-25-17-19-37(22-25)28-26-16-10-11-18-32(27(26)35-29(33)36-28,20-23-12-6-4-7-13-23)21-24-14-8-5-9-15-24/h4-9,12-15,25H,10-11,16-22H2,1-3H3,(H,34,38)(H2,33,35,36)/t25-/m1/s1
InChIKeyLTUXARCNQBTGJZ-RUZDIDTESA-N
XLogP5.61
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate (CID 68925368) is tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LTUXARCNQBTGJZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H41N5O2/c1-31(2,3)39-30(38)34-25-17-19-37(22-25)28-26-16-10-11-18-32(27(26)35-29(33)36-28,20-23-12-6-4-7-13-23)21-24-14-8-5-9-15-24/h4-9,12-15,25H,10-11,16-22H2,1-3H3,(H,34,38)(H2,33,35,36)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 527.71 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 68925368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).