carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate

C38H50N8O6 — CID 25134846

IUPACcarbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](N[C@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@@H](N[C@H](C(=O)OC(N)=O)C(C)C)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C38H50N8O6/c1-19(2)29(45-31(21(5)6)35(47)51-37(39)49)33-41-17-26(43-33)25-16-12-15-24(23-13-10-9-11-14-23)28(25)27-18-42-34(44-27)30(20(3)4)46-32(22(7)8)36(48)52-38(40)50/h9-22,29-32,45-46H,1-8H3,(H2,39,49)(H2,40,50)(H,41,43)(H,42,44)/t29-,30-,31-,32-/m0/s1
InChIKeyFHPWCWLWUVZQIU-YDPTYEFTSA-N
MW714.87 g/mol
LogP6.00
Rot. Bonds15

About carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate

carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate (PubChem CID 25134846) has the molecular formula C38H50N8O6 and a molecular weight of 714.87 g/mol. Its IUPAC name is carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namecarbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate
PubChem CID25134846
Molecular FormulaC38H50N8O6
Molecular Weight714.87 g/mol
Exact Mass714.39
IUPAC Namecarbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](N[C@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@@H](N[C@H](C(=O)OC(N)=O)C(C)C)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O
InChIInChI=1S/C38H50N8O6/c1-19(2)29(45-31(21(5)6)35(47)51-37(39)49)33-41-17-26(43-33)25-16-12-15-24(23-13-10-9-11-14-23)28(25)27-18-42-34(44-27)30(20(3)4)46-32(22(7)8)36(48)52-38(40)50/h9-22,29-32,45-46H,1-8H3,(H2,39,49)(H2,40,50)(H,41,43)(H,42,44)/t29-,30-,31-,32-/m0/s1
InChIKeyFHPWCWLWUVZQIU-YDPTYEFTSA-N
XLogP6.00
TPSA220.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate?
The IUPAC name of carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate (CID 25134846) is carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate.
What is the SMILES notation for carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate?
The canonical SMILES for carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate is CC(C)[C@H](N[C@H](c1ncc(-c2cccc(-c3ccccc3)c2-c2cnc([C@@H](N[C@H](C(=O)OC(N)=O)C(C)C)C(C)C)[nH]2)[nH]1)C(C)C)C(=O)OC(N)=O.
What is the InChIKey of carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate?
The InChIKey is FHPWCWLWUVZQIU-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H50N8O6/c1-19(2)29(45-31(21(5)6)35(47)51-37(39)49)33-41-17-26(43-33)25-16-12-15-24(23-13-10-9-11-14-23)28(25)27-18-42-34(44-27)30(20(3)4)46-32(22(7)8)36(48)52-38(40)50/h9-22,29-32,45-46H,1-8H3,(H2,39,49)(H2,40,50)(H,41,43)(H,42,44)/t29-,30-,31-,32-/m0/s1.
What are the key properties of carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate?
carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate has a molecular weight of 714.87 g/mol, XLogP of 6.00, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S)-2-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-3-methyl-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-3-phenylphenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 25134846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).