tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate

C40H54N4O7 — CID 20716149

IUPACtert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H54N4O7/c1-40(2,3)51-39(49)43-23-13-19-31(28-43)21-22-33-35(37(47)50-29-32-17-10-5-11-18-32)44(36(33)46)38(48)42-26-24-41(25-27-42)34(45)20-12-6-9-16-30-14-7-4-8-15-30/h4-5,7-8,10-11,14-15,17-18,31,33,35H,6,9,12-13,16,19-29H2,1-3H3
InChIKeyHFZTZPZZJKXSFJ-UHFFFAOYSA-N
MW702.89 g/mol
LogP6.05
Rot. Bonds12

About tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 20716149) has the molecular formula C40H54N4O7 and a molecular weight of 702.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID20716149
Molecular FormulaC40H54N4O7
Molecular Weight702.89 g/mol
Exact Mass702.40
IUPAC Nametert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H54N4O7/c1-40(2,3)51-39(49)43-23-13-19-31(28-43)21-22-33-35(37(47)50-29-32-17-10-5-11-18-32)44(36(33)46)38(48)42-26-24-41(25-27-42)34(45)20-12-6-9-16-30-14-7-4-8-15-30/h4-5,7-8,10-11,14-15,17-18,31,33,35H,6,9,12-13,16,19-29H2,1-3H3
InChIKeyHFZTZPZZJKXSFJ-UHFFFAOYSA-N
XLogP6.05
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[(3R,4S)-2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate;(2S,3R)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]ethyl]azetidine-2-carboxylic acid
CID 159564313
benzyl 3-[2-(1-carbamimidoylpiperidin-3-yl)ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715997
benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715998
benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 59869833
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 10484087
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715989
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate (CID 20716149) is tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCC2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)C2C(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is HFZTZPZZJKXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O7/c1-40(2,3)51-39(49)43-23-13-19-31(28-43)21-22-33-35(37(47)50-29-32-17-10-5-11-18-32)44(36(33)46)38(48)42-26-24-41(25-27-42)34(45)20-12-6-9-16-30-14-7-4-8-15-30/h4-5,7-8,10-11,14-15,17-18,31,33,35H,6,9,12-13,16,19-29H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 702.89 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-4-phenylmethoxycarbonylazetidin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 20716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).