methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate

C32H42N8O8 — CID 22211134

IUPACmethyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1cccc(CNC(=O)c2[nH]cnc2C(=O)N[C@H](C(=O)OC)C(C)CC)c1)C(=O)OC
InChIInChI=1S/C32H42N8O8/c1-7-17(3)21(31(45)47-5)39-29(43)25-23(35-15-37-25)27(41)33-13-19-10-9-11-20(12-19)14-34-28(42)24-26(38-16-36-24)30(44)40-22(18(4)8-2)32(46)48-6/h9-12,15-18,21-22H,7-8,13-14H2,1-6H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t17?,18?,21-,22-/m0/s1
InChIKeyOOQZGXCNGOXZNB-OWXVKCJTSA-N
MW666.74 g/mol
LogP1.63
Rot. Bonds16

About methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate

methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate (PubChem CID 22211134) has the molecular formula C32H42N8O8 and a molecular weight of 666.74 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate
PubChem CID22211134
Molecular FormulaC32H42N8O8
Molecular Weight666.74 g/mol
Exact Mass666.31
IUPAC Namemethyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1cccc(CNC(=O)c2[nH]cnc2C(=O)N[C@H](C(=O)OC)C(C)CC)c1)C(=O)OC
InChIInChI=1S/C32H42N8O8/c1-7-17(3)21(31(45)47-5)39-29(43)25-23(35-15-37-25)27(41)33-13-19-10-9-11-20(12-19)14-34-28(42)24-26(38-16-36-24)30(44)40-22(18(4)8-2)32(46)48-6/h9-12,15-18,21-22H,7-8,13-14H2,1-6H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t17?,18?,21-,22-/m0/s1
InChIKeyOOQZGXCNGOXZNB-OWXVKCJTSA-N
XLogP1.63
TPSA226.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

4-N-propan-2-yl-5-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 46264374
5-N-benzyl-4-N-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736413
methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604
methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269609
4-N-(1H-benzimidazol-2-yl)-5-N-[(3-methoxyphenyl)methyl]-1H-imidazole-4,5-dicarboxamide
CID 24985262
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-benzyl-5-methyl-1H-imidazole-4-carboxamide
CID 71320720
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
CID 59948762
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359
methyl (2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7033926
methyl 2-[(2-chloropyridine-4-carbonyl)amino]-3-methylpentanoate
CID 60716809
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate (CID 22211134) is methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1cccc(CNC(=O)c2[nH]cnc2C(=O)N[C@H](C(=O)OC)C(C)CC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate?
The InChIKey is OOQZGXCNGOXZNB-OWXVKCJTSA-N. The full InChI is InChI=1S/C32H42N8O8/c1-7-17(3)21(31(45)47-5)39-29(43)25-23(35-15-37-25)27(41)33-13-19-10-9-11-20(12-19)14-34-28(42)24-26(38-16-36-24)30(44)40-22(18(4)8-2)32(46)48-6/h9-12,15-18,21-22H,7-8,13-14H2,1-6H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t17?,18?,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate?
methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate has a molecular weight of 666.74 g/mol, XLogP of 1.63, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 22211134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).