tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

C42H52N10O5 — CID 172942369

IUPACtert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N/N=C(\N)c1ccccn1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C21H27N5O3.C21H25N5O2/c1-21(2,3)29-20(28)24-17(13-12-15-9-5-4-6-10-15)19(27)26-25-18(22)16-11-7-8-14-23-16;1-21(2,3)28-20(27)23-17(13-12-15-9-5-4-6-10-15)19-24-18(25-26-19)16-11-7-8-14-22-16/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);4-11,14,17H,12-13H2,1-3H3,(H,23,27)(H,24,25,26)/t2*17-/m11/s1
InChIKeyHPGFAGDIOCBWBG-NDMDWDKOSA-N
MW776.94 g/mol
LogP6.41
Rot. Bonds13

About tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (PubChem CID 172942369) has the molecular formula C42H52N10O5 and a molecular weight of 776.94 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
PubChem CID172942369
Molecular FormulaC42H52N10O5
Molecular Weight776.94 g/mol
Exact Mass776.41
IUPAC Nametert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N/N=C(\N)c1ccccn1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C21H27N5O3.C21H25N5O2/c1-21(2,3)29-20(28)24-17(13-12-15-9-5-4-6-10-15)19(27)26-25-18(22)16-11-7-8-14-23-16;1-21(2,3)28-20(27)23-17(13-12-15-9-5-4-6-10-15)19-24-18(25-26-19)16-11-7-8-14-22-16/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);4-11,14,17H,12-13H2,1-3H3,(H,23,27)(H,24,25,26)/t2*17-/m11/s1
InChIKeyHPGFAGDIOCBWBG-NDMDWDKOSA-N
XLogP6.41
TPSA211.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

bis(acetyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate);N'-aminopyridine-2-carboximidamide;tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 172972166
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
[2-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]carbamic acid
CID 66706223
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
CID 177203996
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
tert-butyl N-[3-amino-1-oxo-1-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67509164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (CID 172942369) is tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N/N=C(\N)c1ccccn1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccccn2)n[nH]1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The InChIKey is HPGFAGDIOCBWBG-NDMDWDKOSA-N. The full InChI is InChI=1S/C21H27N5O3.C21H25N5O2/c1-21(2,3)29-20(28)24-17(13-12-15-9-5-4-6-10-15)19(27)26-25-18(22)16-11-7-8-14-23-16;1-21(2,3)28-20(27)23-17(13-12-15-9-5-4-6-10-15)19-24-18(25-26-19)16-11-7-8-14-22-16/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);4-11,14,17H,12-13H2,1-3H3,(H,23,27)(H,24,25,26)/t2*17-/m11/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 6.41, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2Z)-2-[amino(pyridin-2-yl)methylidene]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate;tert-butyl N-[(1R)-3-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is sourced from PubChem (CID 172942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).