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

C76H102N12O17 — CID 172972166

IUPACbis(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
SMILESCC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.CC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.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)C(=O)O.N/N=C(/N)c1ccccn1
InChIInChI=1S/C21H27N5O3.2C17H23NO5.C15H21NO4.C6H8N4/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;2*1-12(19)22-15(20)14(18-16(21)23-17(2,3)4)11-10-13-8-6-5-7-9-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;7-6(10-8)5-3-1-2-4-9-5/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);2*5-9,14H,10-11H2,1-4H3,(H,18,21);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,8H2,(H2,7,10)/t17-;2*14-;12-;/m1111./s1
InChIKeyFFGDRDVEULNJNN-XWPSSZNRSA-N
MW1455.72 g/mol
LogP9.81
Rot. Bonds23

About 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

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 (PubChem CID 172972166) has the molecular formula C76H102N12O17 and a molecular weight of 1455.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID172972166
Molecular FormulaC76H102N12O17
Molecular Weight1455.72 g/mol
Exact Mass1454.75
IUPAC Namebis(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
SMILESCC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.CC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.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)C(=O)O.N/N=C(/N)c1ccccn1
InChIInChI=1S/C21H27N5O3.2C17H23NO5.C15H21NO4.C6H8N4/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;2*1-12(19)22-15(20)14(18-16(21)23-17(2,3)4)11-10-13-8-6-5-7-9-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;7-6(10-8)5-3-1-2-4-9-5/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);2*5-9,14H,10-11H2,1-4H3,(H,18,21);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,8H2,(H2,7,10)/t17-;2*14-;12-;/m1111./s1
InChIKeyFFGDRDVEULNJNN-XWPSSZNRSA-N
XLogP9.81
TPSA435.02 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.72
LogP ≤ 59.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.CC(=O)OC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.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)C(=O)O.N/N=C(/N)c1ccccn1.
What is the InChIKey of 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?
The InChIKey is FFGDRDVEULNJNN-XWPSSZNRSA-N. The full InChI is InChI=1S/C21H27N5O3.2C17H23NO5.C15H21NO4.C6H8N4/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;2*1-12(19)22-15(20)14(18-16(21)23-17(2,3)4)11-10-13-8-6-5-7-9-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;7-6(10-8)5-3-1-2-4-9-5/h4-11,14,17H,12-13H2,1-3H3,(H2,22,25)(H,24,28)(H,26,27);2*5-9,14H,10-11H2,1-4H3,(H,18,21);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,8H2,(H2,7,10)/t17-;2*14-;12-;/m1111./s1.
What are the key properties of 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?
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 has a molecular weight of 1455.72 g/mol, XLogP of 9.81, 23 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172972166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).