tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C31H42N4O4 — CID 42631389

IUPACtert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C31H42N4O4/c1-18(2)10-25(33-29(38)39-30(3,4)5)27(36)34-35-28(37)26-14-23(22-8-6-7-9-24(22)32-26)31-15-19-11-20(16-31)13-21(12-19)17-31/h6-9,14,18-21,25H,10-13,15-17H2,1-5H3,(H,33,38)(H,34,36)(H,35,37)/t19?,20?,21?,25-,31?/m0/s1
InChIKeySOXYVVNBBZZNOW-JRFQZHANSA-N
MW534.70 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 42631389) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID42631389
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Nametert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C31H42N4O4/c1-18(2)10-25(33-29(38)39-30(3,4)5)27(36)34-35-28(37)26-14-23(22-8-6-7-9-24(22)32-26)31-15-19-11-20(16-31)13-21(12-19)17-31/h6-9,14,18-21,25H,10-13,15-17H2,1-5H3,(H,33,38)(H,34,36)(H,35,37)/t19?,20?,21?,25-,31?/m0/s1
InChIKeySOXYVVNBBZZNOW-JRFQZHANSA-N
XLogP5.40
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42632031
methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 42632390
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
tert-butyl N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11685466
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 42631389) is tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)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]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SOXYVVNBBZZNOW-JRFQZHANSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-18(2)10-25(33-29(38)39-30(3,4)5)27(36)34-35-28(37)26-14-23(22-8-6-7-9-24(22)32-26)31-15-19-11-20(16-31)13-21(12-19)17-31/h6-9,14,18-21,25H,10-13,15-17H2,1-5H3,(H,33,38)(H,34,36)(H,35,37)/t19?,20?,21?,25-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 5.40, 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]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 42631389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).