benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate

C51H68N6O8 — CID 67833020

IUPACbenzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate
SMILESCC(C)[C@H](N)C(=O)N(NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C51H68N6O8/c1-35(2)43(52)47(58)56(54-49(60)62-33-39-25-15-9-16-26-39)41(31-19-29-37-21-11-7-12-22-37)45-46(65-51(5,6)64-45)42(32-20-30-38-23-13-8-14-24-38)57(48(59)44(53)36(3)4)55-50(61)63-34-40-27-17-10-18-28-40/h7-18,21-28,35-36,41-46H,19-20,29-34,52-53H2,1-6H3,(H,54,60)(H,55,61)/t41-,42-,43-,44-,45+,46+/m0/s1
InChIKeyXLZMJSHGKGUQHU-NKQBFHEZSA-N
MW893.14 g/mol
LogP7.60
Rot. Bonds20

About benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate

benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate (PubChem CID 67833020) has the molecular formula C51H68N6O8 and a molecular weight of 893.14 g/mol. Its IUPAC name is benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate
PubChem CID67833020
Molecular FormulaC51H68N6O8
Molecular Weight893.14 g/mol
Exact Mass892.51
IUPAC Namebenzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate
SMILESCC(C)[C@H](N)C(=O)N(NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C51H68N6O8/c1-35(2)43(52)47(58)56(54-49(60)62-33-39-25-15-9-16-26-39)41(31-19-29-37-21-11-7-12-22-37)45-46(65-51(5,6)64-45)42(32-20-30-38-23-13-8-14-24-38)57(48(59)44(53)36(3)4)55-50(61)63-34-40-27-17-10-18-28-40/h7-18,21-28,35-36,41-46H,19-20,29-34,52-53H2,1-6H3,(H,54,60)(H,55,61)/t41-,42-,43-,44-,45+,46+/m0/s1
InChIKeyXLZMJSHGKGUQHU-NKQBFHEZSA-N
XLogP7.60
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate with MolForge

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Related Compounds

benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
[1-[2,2-dimethyl-5-[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22864439
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54310583
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
CID 139683849

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate?
The IUPAC name of benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate (CID 67833020) is benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate?
The canonical SMILES for benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate is CC(C)[C@H](N)C(=O)N(NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate?
The InChIKey is XLZMJSHGKGUQHU-NKQBFHEZSA-N. The full InChI is InChI=1S/C51H68N6O8/c1-35(2)43(52)47(58)56(54-49(60)62-33-39-25-15-9-16-26-39)41(31-19-29-37-21-11-7-12-22-37)45-46(65-51(5,6)64-45)42(32-20-30-38-23-13-8-14-24-38)57(48(59)44(53)36(3)4)55-50(61)63-34-40-27-17-10-18-28-40/h7-18,21-28,35-36,41-46H,19-20,29-34,52-53H2,1-6H3,(H,54,60)(H,55,61)/t41-,42-,43-,44-,45+,46+/m0/s1.
What are the key properties of benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate?
benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate has a molecular weight of 893.14 g/mol, XLogP of 7.60, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate is sourced from PubChem (CID 67833020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).