3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid

C33H41N3O6 — CID 130292279

IUPAC3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESNC12CCCC(NC(=O)OCc3ccccc3)(C1)C(C1CC3(NC(=O)OCc4ccccc4)CCC(C(=O)O)(C1)C3)C2
InChIInChI=1S/C33H41N3O6/c34-31-12-7-13-33(22-31,36-29(40)42-20-24-10-5-2-6-11-24)26(18-31)25-16-30(27(37)38)14-15-32(17-25,21-30)35-28(39)41-19-23-8-3-1-4-9-23/h1-6,8-11,25-26H,7,12-22,34H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyZFAPFZSVTFGGRT-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.27
Rot. Bonds8

About 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid

3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 130292279) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID130292279
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Name3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESNC12CCCC(NC(=O)OCc3ccccc3)(C1)C(C1CC3(NC(=O)OCc4ccccc4)CCC(C(=O)O)(C1)C3)C2
InChIInChI=1S/C33H41N3O6/c34-31-12-7-13-33(22-31,36-29(40)42-20-24-10-5-2-6-11-24)26(18-31)25-16-30(27(37)38)14-15-32(17-25,21-30)35-28(39)41-19-23-8-3-1-4-9-23/h1-6,8-11,25-26H,7,12-22,34H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyZFAPFZSVTFGGRT-UHFFFAOYSA-N
XLogP5.27
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl N-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121359
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate
CID 159744365
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130431169

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid (CID 130292279) is 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid is NC12CCCC(NC(=O)OCc3ccccc3)(C1)C(C1CC3(NC(=O)OCc4ccccc4)CCC(C(=O)O)(C1)C3)C2.
What is the InChIKey of 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is ZFAPFZSVTFGGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c34-31-12-7-13-33(22-31,36-29(40)42-20-24-10-5-2-6-11-24)26(18-31)25-16-30(27(37)38)14-15-32(17-25,21-30)35-28(39)41-19-23-8-3-1-4-9-23/h1-6,8-11,25-26H,7,12-22,34H2,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid?
3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 575.71 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 130292279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).