tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate

C29H36N4O5 — CID 70058220

IUPACtert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H](O)CCc1ccccc1)C(NNC(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C29H36N4O5/c1-29(2,3)38-28(36)33(20-24(34)18-17-22-12-6-4-7-13-22)26(25-16-10-11-19-30-25)31-32-27(35)37-21-23-14-8-5-9-15-23/h4-16,19,24,26,31,34H,17-18,20-21H2,1-3H3,(H,32,35)/t24-,26?/m0/s1
InChIKeyQQUVZJQYOXQXPR-QSAPEBAKSA-N
MW520.63 g/mol
LogP4.74
Rot. Bonds11

About tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate (PubChem CID 70058220) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
PubChem CID70058220
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H](O)CCc1ccccc1)C(NNC(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C29H36N4O5/c1-29(2,3)38-28(36)33(20-24(34)18-17-22-12-6-4-7-13-22)26(25-16-10-11-19-30-25)31-32-27(35)37-21-23-14-8-5-9-15-23/h4-16,19,24,26,31,34H,17-18,20-21H2,1-3H3,(H,32,35)/t24-,26?/m0/s1
InChIKeyQQUVZJQYOXQXPR-QSAPEBAKSA-N
XLogP4.74
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57317800
tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57203325
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
tert-butyl N-propan-2-yl-N-[2-(1-pyridin-2-ylethylamino)ethyl]carbamate
CID 107245661
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate (CID 70058220) is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate is CC(C)(C)OC(=O)N(C[C@@H](O)CCc1ccccc1)C(NNC(=O)OCc1ccccc1)c1ccccn1.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate?
The InChIKey is QQUVZJQYOXQXPR-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-29(2,3)38-28(36)33(20-24(34)18-17-22-12-6-4-7-13-22)26(25-16-10-11-19-30-25)31-32-27(35)37-21-23-14-8-5-9-15-23/h4-16,19,24,26,31,34H,17-18,20-21H2,1-3H3,(H,32,35)/t24-,26?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate is sourced from PubChem (CID 70058220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).