tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H40N4O4 — CID 42632031

IUPACtert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C34H40N4O4/c1-33(2,3)42-32(41)36-28(16-21-9-5-4-6-10-21)30(39)37-38-31(40)29-17-26(25-11-7-8-12-27(25)35-29)34-18-22-13-23(19-34)15-24(14-22)20-34/h4-12,17,22-24,28H,13-16,18-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/t22?,23?,24?,28-,34?/m0/s1
InChIKeyBBZGJXMNNWYKRB-IFTKMGOHSA-N
MW568.72 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 42632031) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID42632031
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Nametert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C34H40N4O4/c1-33(2,3)42-32(41)36-28(16-21-9-5-4-6-10-21)30(39)37-38-31(40)29-17-26(25-11-7-8-12-27(25)35-29)34-18-22-13-23(19-34)15-24(14-22)20-34/h4-12,17,22-24,28H,13-16,18-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/t22?,23?,24?,28-,34?/m0/s1
InChIKeyBBZGJXMNNWYKRB-IFTKMGOHSA-N
XLogP5.60
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 42631389
methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 42632390
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 42632031) is tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is BBZGJXMNNWYKRB-IFTKMGOHSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-33(2,3)42-32(41)36-28(16-21-9-5-4-6-10-21)30(39)37-38-31(40)29-17-26(25-11-7-8-12-27(25)35-29)34-18-22-13-23(19-34)15-24(14-22)20-34/h4-12,17,22-24,28H,13-16,18-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)/t22?,23?,24?,28-,34?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 42632031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).