tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate

C34H51N3O5 — CID 59658190

IUPACtert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C34H51N3O5/c1-22-14-23(8-9-28(38)36-10-7-11-37(13-12-36)31(40)42-32(2,3)4)18-27(15-22)33(5,6)30(39)35-29-25-16-24-17-26(29)21-34(41,19-24)20-25/h14-15,18,24-26,29,41H,7-13,16-17,19-21H2,1-6H3,(H,35,39)/t24?,25-,26+,29?,34?
InChIKeyUBCWCJDRQWLMJV-AOLKBYOTSA-N
MW581.80 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 59658190) has the molecular formula C34H51N3O5 and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID59658190
Molecular FormulaC34H51N3O5
Molecular Weight581.80 g/mol
Exact Mass581.38
IUPAC Nametert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C34H51N3O5/c1-22-14-23(8-9-28(38)36-10-7-11-37(13-12-36)31(40)42-32(2,3)4)18-27(15-22)33(5,6)30(39)35-29-25-16-24-17-26(29)21-34(41,19-24)20-25/h14-15,18,24-26,29,41H,7-13,16-17,19-21H2,1-6H3,(H,35,39)/t24?,25-,26+,29?,34?
InChIKeyUBCWCJDRQWLMJV-AOLKBYOTSA-N
XLogP4.73
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide
CID 59658188
3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
CID 59658200
tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 119050189
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
CID 70088810
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
CID 91104823
tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 95752583
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
CID 71542291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate (CID 59658190) is tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate is Cc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1.
What is the InChIKey of tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is UBCWCJDRQWLMJV-AOLKBYOTSA-N. The full InChI is InChI=1S/C34H51N3O5/c1-22-14-23(8-9-28(38)36-10-7-11-37(13-12-36)31(40)42-32(2,3)4)18-27(15-22)33(5,6)30(39)35-29-25-16-24-17-26(29)21-34(41,19-24)20-25/h14-15,18,24-26,29,41H,7-13,16-17,19-21H2,1-6H3,(H,35,39)/t24?,25-,26+,29?,34?.
What are the key properties of tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 581.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59658190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).