N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine

C56H88N4O4 — CID 146606509

IUPACN-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine
SMILESCC(C)(C)Cc1ccc(OC2CC(N[C@](C)(CCC(C)(C)COc3ccc(OC4CC(NC(C)(C)C)C4)nc3)CCC(C)(C)Cc3ccc(OC4CC(NC(C)(C)C)C4)cc3)C2)cc1
InChIInChI=1S/C56H88N4O4/c1-51(2,3)35-39-15-19-44(20-16-39)63-48-33-43(34-48)60-56(14,27-25-54(10,11)36-40-17-21-45(22-18-40)62-47-29-41(30-47)58-52(4,5)6)28-26-55(12,13)38-61-46-23-24-50(57-37-46)64-49-31-42(32-49)59-53(7,8)9/h15-24,37,41-43,47-49,58-60H,25-36,38H2,1-14H3/t41?,42?,43?,47?,48?,49?,56-/m0/s1
InChIKeyXQFCVFRXECUUKM-WMBXZLQCSA-N
MW881.34 g/mol
LogP12.46
Rot. Bonds22

About N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine

N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine (PubChem CID 146606509) has the molecular formula C56H88N4O4 and a molecular weight of 881.34 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine
PubChem CID146606509
Molecular FormulaC56H88N4O4
Molecular Weight881.34 g/mol
Exact Mass880.68
IUPAC NameN-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine
SMILESCC(C)(C)Cc1ccc(OC2CC(N[C@](C)(CCC(C)(C)COc3ccc(OC4CC(NC(C)(C)C)C4)nc3)CCC(C)(C)Cc3ccc(OC4CC(NC(C)(C)C)C4)cc3)C2)cc1
InChIInChI=1S/C56H88N4O4/c1-51(2,3)35-39-15-19-44(20-16-39)63-48-33-43(34-48)60-56(14,27-25-54(10,11)36-40-17-21-45(22-18-40)62-47-29-41(30-47)58-52(4,5)6)28-26-55(12,13)38-61-46-23-24-50(57-37-46)64-49-31-42(32-49)59-53(7,8)9/h15-24,37,41-43,47-49,58-60H,25-36,38H2,1-14H3/t41?,42?,43?,47?,48?,49?,56-/m0/s1
InChIKeyXQFCVFRXECUUKM-WMBXZLQCSA-N
XLogP12.46
TPSA85.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.34
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine?
The IUPAC name of N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine (CID 146606509) is N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine?
The canonical SMILES for N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine is CC(C)(C)Cc1ccc(OC2CC(N[C@](C)(CCC(C)(C)COc3ccc(OC4CC(NC(C)(C)C)C4)nc3)CCC(C)(C)Cc3ccc(OC4CC(NC(C)(C)C)C4)cc3)C2)cc1.
What is the InChIKey of N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine?
The InChIKey is XQFCVFRXECUUKM-WMBXZLQCSA-N. The full InChI is InChI=1S/C56H88N4O4/c1-51(2,3)35-39-15-19-44(20-16-39)63-48-33-43(34-48)60-56(14,27-25-54(10,11)36-40-17-21-45(22-18-40)62-47-29-41(30-47)58-52(4,5)6)28-26-55(12,13)38-61-46-23-24-50(57-37-46)64-49-31-42(32-49)59-53(7,8)9/h15-24,37,41-43,47-49,58-60H,25-36,38H2,1-14H3/t41?,42?,43?,47?,48?,49?,56-/m0/s1.
What are the key properties of N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine?
N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine has a molecular weight of 881.34 g/mol, XLogP of 12.46, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[(5S)-9-[[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]oxy]-5-[[3-[4-(2,2-dimethylpropyl)phenoxy]cyclobutyl]amino]-2,2,5,8,8-pentamethylnonyl]phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 146606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).