benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate

C40H47N3O7 — CID 118677402

IUPACbenzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C40H47N3O7/c1-40(2,3)50-39(47)42-35(27-16-8-5-9-17-27)36(44)43-23-28(22-34(43)37(45)48-24-26-14-6-4-7-15-26)41-38(46)49-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4,6-7,10-15,18-21,27-28,33-35H,5,8-9,16-17,22-25H2,1-3H3,(H,41,46)(H,42,47)/t28-,34-,35-/m0/s1
InChIKeyZIWJDBCJAMJNBM-UZZXRHIMSA-N
MW681.83 g/mol
LogP6.71
Rot. Bonds9

About benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate

benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 118677402) has the molecular formula C40H47N3O7 and a molecular weight of 681.83 g/mol. Its IUPAC name is benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
PubChem CID118677402
Molecular FormulaC40H47N3O7
Molecular Weight681.83 g/mol
Exact Mass681.34
IUPAC Namebenzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C40H47N3O7/c1-40(2,3)50-39(47)42-35(27-16-8-5-9-17-27)36(44)43-23-28(22-34(43)37(45)48-24-26-14-6-4-7-15-26)41-38(46)49-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4,6-7,10-15,18-21,27-28,33-35H,5,8-9,16-17,22-25H2,1-3H3,(H,41,46)(H,42,47)/t28-,34-,35-/m0/s1
InChIKeyZIWJDBCJAMJNBM-UZZXRHIMSA-N
XLogP6.71
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 77431489
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
[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 174206939
methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 20752668
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
CID 138626341

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate (CID 118677402) is benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is ZIWJDBCJAMJNBM-UZZXRHIMSA-N. The full InChI is InChI=1S/C40H47N3O7/c1-40(2,3)50-39(47)42-35(27-16-8-5-9-17-27)36(44)43-23-28(22-34(43)37(45)48-24-26-14-6-4-7-15-26)41-38(46)49-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4,6-7,10-15,18-21,27-28,33-35H,5,8-9,16-17,22-25H2,1-3H3,(H,41,46)(H,42,47)/t28-,34-,35-/m0/s1.
What are the key properties of benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate?
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 681.83 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118677402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).