carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate

C38H50N8O8 — CID 25134906

IUPACcarbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate
SMILESCOCC[C@H](N[C@@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@H](N[C@@H](CCOC)C(=O)OC(N)=O)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C38H50N8O8/c1-21(2)31(43-26(15-17-51-5)35(47)53-37(39)49)33-41-19-28(45-33)25-14-10-13-24(23-11-8-7-9-12-23)30(25)29-20-42-34(46-29)32(22(3)4)44-27(16-18-52-6)36(48)54-38(40)50/h7-14,19-22,26-27,31-32,43-44H,15-18H2,1-6H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)/t26-,27-,31+,32+/m0/s1
InChIKeyXYJVHCYXBHAGSR-NFLLHDQJSA-N
MW746.87 g/mol
LogP4.76
Rot. Bonds19

About carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate

carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate (PubChem CID 25134906) has the molecular formula C38H50N8O8 and a molecular weight of 746.87 g/mol. Its IUPAC name is carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate.

Molecular Properties

Compound Namecarbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate
PubChem CID25134906
Molecular FormulaC38H50N8O8
Molecular Weight746.87 g/mol
Exact Mass746.38
IUPAC Namecarbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate
SMILESCOCC[C@H](N[C@@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@H](N[C@@H](CCOC)C(=O)OC(N)=O)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C38H50N8O8/c1-21(2)31(43-26(15-17-51-5)35(47)53-37(39)49)33-41-19-28(45-33)25-14-10-13-24(23-11-8-7-9-12-23)30(25)29-20-42-34(46-29)32(22(3)4)44-27(16-18-52-6)36(48)54-38(40)50/h7-14,19-22,26-27,31-32,43-44H,15-18H2,1-6H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)/t26-,27-,31+,32+/m0/s1
InChIKeyXYJVHCYXBHAGSR-NFLLHDQJSA-N
XLogP4.76
TPSA238.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?
The IUPAC name of carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate (CID 25134906) is carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate.
What is the SMILES notation for carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?
The canonical SMILES for carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate is COCC[C@H](N[C@@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@H](N[C@@H](CCOC)C(=O)OC(N)=O)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O.
What is the InChIKey of carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?
The InChIKey is XYJVHCYXBHAGSR-NFLLHDQJSA-N. The full InChI is InChI=1S/C38H50N8O8/c1-21(2)31(43-26(15-17-51-5)35(47)53-37(39)49)33-41-19-28(45-33)25-14-10-13-24(23-11-8-7-9-12-23)30(25)29-20-42-34(46-29)32(22(3)4)44-27(16-18-52-6)36(48)54-38(40)50/h7-14,19-22,26-27,31-32,43-44H,15-18H2,1-6H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)/t26-,27-,31+,32+/m0/s1.
What are the key properties of carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?
carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate has a molecular weight of 746.87 g/mol, XLogP of 4.76, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S)-2-[[(1R)-1-[5-[2-[2-[(1R)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate is sourced from PubChem (CID 25134906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).