tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate

C27H41N3O5 — CID 91544974

IUPACtert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C27H41N3O5/c1-5-23(28-26(33)35-27(2,3)4)25(32)30-16-6-14-29(17-18-30)15-7-19-34-22-12-10-21(11-13-22)24(31)20-8-9-20/h10-13,20,23H,5-9,14-19H2,1-4H3,(H,28,33)/t23-/m1/s1
InChIKeyIBOAKSODFRFORN-HSZRJFAPSA-N
MW487.64 g/mol
LogP3.89
Rot. Bonds10

About tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 91544974) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID91544974
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nametert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C27H41N3O5/c1-5-23(28-26(33)35-27(2,3)4)25(32)30-16-6-14-29(17-18-30)15-7-19-34-22-12-10-21(11-13-22)24(31)20-8-9-20/h10-13,20,23H,5-9,14-19H2,1-4H3,(H,28,33)/t23-/m1/s1
InChIKeyIBOAKSODFRFORN-HSZRJFAPSA-N
XLogP3.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102463532
tert-butyl N-[3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 18539997
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
[(2R)-5-(carbamoylamino)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 70032717
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91439615
(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate (CID 91544974) is tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is IBOAKSODFRFORN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-5-23(28-26(33)35-27(2,3)4)25(32)30-16-6-14-29(17-18-30)15-7-19-34-22-12-10-21(11-13-22)24(31)20-8-9-20/h10-13,20,23H,5-9,14-19H2,1-4H3,(H,28,33)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 487.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91544974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).