benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate

C34H47N3O7 — CID 170692725

IUPACbenzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1
InChIInChI=1S/C34H47N3O7/c1-22-17-20-28(43-22)26-18-19-27(32(40)42-21-24-13-9-7-10-14-24)37(26)31(39)29(25-15-11-8-12-16-25)35-30(38)23(2)36(6)33(41)44-34(3,4)5/h7,9-10,13-14,17,20,23,25-27,29H,8,11-12,15-16,18-19,21H2,1-6H3,(H,35,38)/t23-,26+,27-,29-/m0/s1
InChIKeyYDCNTRFMSIWUNA-HTZSSYRZSA-N
MW609.76 g/mol
LogP5.68
Rot. Bonds9

About benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate

benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate (PubChem CID 170692725) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate
PubChem CID170692725
Molecular FormulaC34H47N3O7
Molecular Weight609.76 g/mol
Exact Mass609.34
IUPAC Namebenzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1
InChIInChI=1S/C34H47N3O7/c1-22-17-20-28(43-22)26-18-19-27(32(40)42-21-24-13-9-7-10-14-24)37(26)31(39)29(25-15-11-8-12-16-25)35-30(38)23(2)36(6)33(41)44-34(3,4)5/h7,9-10,13-14,17,20,23,25-27,29H,8,11-12,15-16,18-19,21H2,1-6H3,(H,35,38)/t23-,26+,27-,29-/m0/s1
InChIKeyYDCNTRFMSIWUNA-HTZSSYRZSA-N
XLogP5.68
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
CID 164533615
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
4-O-benzyl 6-O-methyl (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;methyl (3aR,6S,6aS)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carboxylate
CID 159905586
benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane
CID 145399632
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
(2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide
CID 164533617
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl N-[(2S)-1-[[(1S)-2-[(5S,8aR)-5-benzyl-3-oxo-7-(2-phenylethyl)-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 142708855
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate (CID 170692725) is benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate is Cc1ccc([C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1.
What is the InChIKey of benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is YDCNTRFMSIWUNA-HTZSSYRZSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-22-17-20-28(43-22)26-18-19-27(32(40)42-21-24-13-9-7-10-14-24)37(26)31(39)29(25-15-11-8-12-16-25)35-30(38)23(2)36(6)33(41)44-34(3,4)5/h7,9-10,13-14,17,20,23,25-27,29H,8,11-12,15-16,18-19,21H2,1-6H3,(H,35,38)/t23-,26+,27-,29-/m0/s1.
What are the key properties of benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate?
benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170692725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).