benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

C46H52N6O4 — CID 174339924

IUPACbenzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
SMILESCC(C)c1nnc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C46H52N6O4/c1-31(2)44-50-49-43(23-25-47-45(53)56-30-41-39-19-11-9-17-37(39)38-18-10-12-20-40(38)41)52(44)36-27-34-21-22-35(28-36)51(34)26-24-42(33-15-7-4-8-16-33)48-46(54)55-29-32-13-5-3-6-14-32/h3-20,31,34-36,41-42H,21-30H2,1-2H3,(H,47,53)(H,48,54)/t34?,35?,36?,42-/m0/s1
InChIKeyYIGBZRCQJPDEJE-KXEVZXGBSA-N
MW752.96 g/mol
LogP8.71
Rot. Bonds14

About benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate (PubChem CID 174339924) has the molecular formula C46H52N6O4 and a molecular weight of 752.96 g/mol. Its IUPAC name is benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
PubChem CID174339924
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC Namebenzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
SMILESCC(C)c1nnc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C46H52N6O4/c1-31(2)44-50-49-43(23-25-47-45(53)56-30-41-39-19-11-9-17-37(39)38-18-10-12-20-40(38)41)52(44)36-27-34-21-22-35(28-36)51(34)26-24-42(33-15-7-4-8-16-33)48-46(54)55-29-32-13-5-3-6-14-32/h3-20,31,34-36,41-42H,21-30H2,1-2H3,(H,47,53)(H,48,54)/t34?,35?,36?,42-/m0/s1
InChIKeyYIGBZRCQJPDEJE-KXEVZXGBSA-N
XLogP8.71
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate with MolForge

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
5-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 165476001
methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 58861963
benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate
CID 102408978
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
CID 175526537

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate (CID 174339924) is benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate is CC(C)c1nnc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The InChIKey is YIGBZRCQJPDEJE-KXEVZXGBSA-N. The full InChI is InChI=1S/C46H52N6O4/c1-31(2)44-50-49-43(23-25-47-45(53)56-30-41-39-19-11-9-17-37(39)38-18-10-12-20-40(38)41)52(44)36-27-34-21-22-35(28-36)51(34)26-24-42(33-15-7-4-8-16-33)48-46(54)55-29-32-13-5-3-6-14-32/h3-20,31,34-36,41-42H,21-30H2,1-2H3,(H,47,53)(H,48,54)/t34?,35?,36?,42-/m0/s1.
What are the key properties of benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate has a molecular weight of 752.96 g/mol, XLogP of 8.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-3-[3-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 174339924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).