methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C25H43N3O7 — CID 58849960

IUPACmethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C25H43N3O7/c1-24(2,3)19(21(31)28-14-16(29)13-17(28)22(32)34-7)27-20(30)18(15-11-9-8-10-12-15)26-23(33)35-25(4,5)6/h15-19,29H,8-14H2,1-7H3,(H,26,33)(H,27,30)/t16?,17-,18-,19+/m0/s1
InChIKeyIXHMZADJWPQWSD-HRVKUGKESA-N
MW497.63 g/mol
LogP2.13
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 58849960) has the molecular formula C25H43N3O7 and a molecular weight of 497.63 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID58849960
Molecular FormulaC25H43N3O7
Molecular Weight497.63 g/mol
Exact Mass497.31
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C25H43N3O7/c1-24(2,3)19(21(31)28-14-16(29)13-17(28)22(32)34-7)27-20(30)18(15-11-9-8-10-12-15)26-23(33)35-25(4,5)6/h15-19,29H,8-14H2,1-7H3,(H,26,33)(H,27,30)/t16?,17-,18-,19+/m0/s1
InChIKeyIXHMZADJWPQWSD-HRVKUGKESA-N
XLogP2.13
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 58849960) is methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is IXHMZADJWPQWSD-HRVKUGKESA-N. The full InChI is InChI=1S/C25H43N3O7/c1-24(2,3)19(21(31)28-14-16(29)13-17(28)22(32)34-7)27-20(30)18(15-11-9-8-10-12-15)26-23(33)35-25(4,5)6/h15-19,29H,8-14H2,1-7H3,(H,26,33)(H,27,30)/t16?,17-,18-,19+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).