(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C28H39N3O5 — CID 58254872

IUPAC(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H39N3O5/c1-27(2,3)36-25(33)30-21-9-10-31(22(21)13-17-7-5-4-6-8-17)26(34)35-23-19-11-18-12-20(23)16-28(14-18,15-19)24(29)32/h4-8,18-23H,9-16H2,1-3H3,(H2,29,32)(H,30,33)/t18?,19?,20?,21-,22+,23?,28?/m1/s1
InChIKeyAUTCKTLXELGGEG-YPPWLVDZSA-N
MW497.64 g/mol
LogP4.01
Rot. Bonds5

About (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 58254872) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID58254872
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H39N3O5/c1-27(2,3)36-25(33)30-21-9-10-31(22(21)13-17-7-5-4-6-8-17)26(34)35-23-19-11-18-12-20(23)16-28(14-18,15-19)24(29)32/h4-8,18-23H,9-16H2,1-3H3,(H2,29,32)(H,30,33)/t18?,19?,20?,21-,22+,23?,28?/m1/s1
InChIKeyAUTCKTLXELGGEG-YPPWLVDZSA-N
XLogP4.01
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 58254872) is (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)[C@H]1Cc1ccccc1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is AUTCKTLXELGGEG-YPPWLVDZSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-27(2,3)36-25(33)30-21-9-10-31(22(21)13-17-7-5-4-6-8-17)26(34)35-23-19-11-18-12-20(23)16-28(14-18,15-19)24(29)32/h4-8,18-23H,9-16H2,1-3H3,(H2,29,32)(H,30,33)/t18?,19?,20?,21-,22+,23?,28?/m1/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).