butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate

C33H52N8O8 — CID 510541

IUPACbutyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCCCC
InChIInChI=1S/C33H52N8O8/c1-7-9-14-48-32(46)22(16-20(3)4)40-30(44)26-24(36-18-38-26)28(42)34-12-11-13-35-29(43)25-27(39-19-37-25)31(45)41-23(17-21(5)6)33(47)49-15-10-8-2/h18-23H,7-17H2,1-6H3,(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,40,44)(H,41,45)/t22-,23-/m0/s1
InChIKeyFHEYTSCYEJIEKI-GOTSBHOMSA-N
MW688.83 g/mol
LogP2.66
Rot. Bonds22

About butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate

butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 510541) has the molecular formula C33H52N8O8 and a molecular weight of 688.83 g/mol. Its IUPAC name is butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
PubChem CID510541
Molecular FormulaC33H52N8O8
Molecular Weight688.83 g/mol
Exact Mass688.39
IUPAC Namebutyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCCCC
InChIInChI=1S/C33H52N8O8/c1-7-9-14-48-32(46)22(16-20(3)4)40-30(44)26-24(36-18-38-26)28(42)34-12-11-13-35-29(43)25-27(39-19-37-25)31(45)41-23(17-21(5)6)33(47)49-15-10-8-2/h18-23H,7-17H2,1-6H3,(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,40,44)(H,41,45)/t22-,23-/m0/s1
InChIKeyFHEYTSCYEJIEKI-GOTSBHOMSA-N
XLogP2.66
TPSA226.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

4-N,5-N-dibutyl-1H-imidazole-4,5-dicarboxamide
CID 551896
butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 91698972
tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 146674477
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
5-N-(2,2-dimethylpropyl)-4-N-(3-methylbutyl)-1H-imidazole-4,5-dicarboxamide
CID 46264456
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
CID 91727365
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate (CID 510541) is butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate is CCCCOC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is FHEYTSCYEJIEKI-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H52N8O8/c1-7-9-14-48-32(46)22(16-20(3)4)40-30(44)26-24(36-18-38-26)28(42)34-12-11-13-35-29(43)25-27(39-19-37-25)31(45)41-23(17-21(5)6)33(47)49-15-10-8-2/h18-23H,7-17H2,1-6H3,(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,40,44)(H,41,45)/t22-,23-/m0/s1.
What are the key properties of butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 688.83 g/mol, XLogP of 2.66, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 510541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).