[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid

C38H50N8O8 — CID 69257495

IUPAC[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid
SMILESCOCC[C@H](NC(=O)O)C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](NC(=O)[C@H](CCOC)NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H50N8O8/c1-21(2)31(45-35(47)27(15-17-53-5)43-37(49)50)33-39-19-29(41-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-20-40-34(42-30)32(22(3)4)46-36(48)28(16-18-54-6)44-38(51)52/h7-14,19-22,27-28,31-32,43-44H,15-18H2,1-6H3,(H,39,41)(H,40,42)(H,45,47)(H,46,48)(H,49,50)(H,51,52)/t27-,28-,31+,32+/m0/s1
InChIKeyWQAFENRPVIOCEC-DSOCELCXSA-N
MW746.87 g/mol
LogP5.11
Rot. Bonds19

About [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid (PubChem CID 69257495) has the molecular formula C38H50N8O8 and a molecular weight of 746.87 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid
PubChem CID69257495
Molecular FormulaC38H50N8O8
Molecular Weight746.87 g/mol
Exact Mass746.38
IUPAC Name[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid
SMILESCOCC[C@H](NC(=O)O)C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](NC(=O)[C@H](CCOC)NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H50N8O8/c1-21(2)31(45-35(47)27(15-17-53-5)43-37(49)50)33-39-19-29(41-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-20-40-34(42-30)32(22(3)4)46-36(48)28(16-18-54-6)44-38(51)52/h7-14,19-22,27-28,31-32,43-44H,15-18H2,1-6H3,(H,39,41)(H,40,42)(H,45,47)(H,46,48)(H,49,50)(H,51,52)/t27-,28-,31+,32+/m0/s1
InChIKeyWQAFENRPVIOCEC-DSOCELCXSA-N
XLogP5.11
TPSA232.68 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 55.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid (CID 69257495) is [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid is COCC[C@H](NC(=O)O)C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](NC(=O)[C@H](CCOC)NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid?
The InChIKey is WQAFENRPVIOCEC-DSOCELCXSA-N. The full InChI is InChI=1S/C38H50N8O8/c1-21(2)31(45-35(47)27(15-17-53-5)43-37(49)50)33-39-19-29(41-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30-20-40-34(42-30)32(22(3)4)46-36(48)28(16-18-54-6)44-38(51)52/h7-14,19-22,27-28,31-32,43-44H,15-18H2,1-6H3,(H,39,41)(H,40,42)(H,45,47)(H,46,48)(H,49,50)(H,51,52)/t27-,28-,31+,32+/m0/s1.
What are the key properties of [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid has a molecular weight of 746.87 g/mol, XLogP of 5.11, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69257495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).