N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine

C50H82N6O5 — CID 167242129

IUPACN-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine
SMILESCC(CCNC(C)(C)C)Oc1ccnc([C@@]2(C)CC[C@@](C)(COc3ccc(O[C@H](C)CNC(C)(C)C)nc3)CC(C(C)(C)NCCOc3ccc(OCC(C)(C)C)cn3)C2)c1
InChIInChI=1S/C50H82N6O5/c1-36(20-25-54-46(6,7)8)60-39-21-24-51-42(28-39)50(15)23-22-49(14,35-59-41-17-19-44(53-33-41)61-37(2)31-56-47(9,10)11)29-38(30-50)48(12,13)55-26-27-57-43-18-16-40(32-52-43)58-34-45(3,4)5/h16-19,21,24,28,32-33,36-38,54-56H,20,22-23,25-27,29-31,34-35H2,1-15H3/t36?,37-,38?,49-,50+/m1/s1
InChIKeyLACMBJYWEMHMAV-ZNYULXGRSA-N
MW847.24 g/mol
LogP9.98
Rot. Bonds21

About N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine

N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine (PubChem CID 167242129) has the molecular formula C50H82N6O5 and a molecular weight of 847.24 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine
PubChem CID167242129
Molecular FormulaC50H82N6O5
Molecular Weight847.24 g/mol
Exact Mass846.63
IUPAC NameN-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine
SMILESCC(CCNC(C)(C)C)Oc1ccnc([C@@]2(C)CC[C@@](C)(COc3ccc(O[C@H](C)CNC(C)(C)C)nc3)CC(C(C)(C)NCCOc3ccc(OCC(C)(C)C)cn3)C2)c1
InChIInChI=1S/C50H82N6O5/c1-36(20-25-54-46(6,7)8)60-39-21-24-51-42(28-39)50(15)23-22-49(14,35-59-41-17-19-44(53-33-41)61-37(2)31-56-47(9,10)11)29-38(30-50)48(12,13)55-26-27-57-43-18-16-40(32-52-43)58-34-45(3,4)5/h16-19,21,24,28,32-33,36-38,54-56H,20,22-23,25-27,29-31,34-35H2,1-15H3/t36?,37-,38?,49-,50+/m1/s1
InChIKeyLACMBJYWEMHMAV-ZNYULXGRSA-N
XLogP9.98
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.24
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine?
The IUPAC name of N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine (CID 167242129) is N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine?
The canonical SMILES for N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine is CC(CCNC(C)(C)C)Oc1ccnc([C@@]2(C)CC[C@@](C)(COc3ccc(O[C@H](C)CNC(C)(C)C)nc3)CC(C(C)(C)NCCOc3ccc(OCC(C)(C)C)cn3)C2)c1.
What is the InChIKey of N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine?
The InChIKey is LACMBJYWEMHMAV-ZNYULXGRSA-N. The full InChI is InChI=1S/C50H82N6O5/c1-36(20-25-54-46(6,7)8)60-39-21-24-51-42(28-39)50(15)23-22-49(14,35-59-41-17-19-44(53-33-41)61-37(2)31-56-47(9,10)11)29-38(30-50)48(12,13)55-26-27-57-43-18-16-40(32-52-43)58-34-45(3,4)5/h16-19,21,24,28,32-33,36-38,54-56H,20,22-23,25-27,29-31,34-35H2,1-15H3/t36?,37-,38?,49-,50+/m1/s1.
What are the key properties of N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine?
N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine has a molecular weight of 847.24 g/mol, XLogP of 9.98, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-[(1S,5R)-5-[[6-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-3-pyridinyl]oxymethyl]-3-[2-[2-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]ethylamino]propan-2-yl]-1,5-dimethylcycloheptyl]-4-pyridinyl]oxy]butan-1-amine is sourced from PubChem (CID 167242129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).