benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate

C25H29N3O7 — CID 3238744

IUPACbenzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O7/c1-17(27-22(30)13-26-25(33)35-16-19-10-6-3-7-11-19)23(31)28-14-20(29)12-21(28)24(32)34-15-18-8-4-2-5-9-18/h2-11,17,20-21,29H,12-16H2,1H3,(H,26,33)(H,27,30)
InChIKeyWSENEVDQXCUGGQ-UHFFFAOYSA-N
MW483.52 g/mol
LogP1.12
Rot. Bonds9

About benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate

benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 3238744) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID3238744
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Namebenzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O7/c1-17(27-22(30)13-26-25(33)35-16-19-10-6-3-7-11-19)23(31)28-14-20(29)12-21(28)24(32)34-15-18-8-4-2-5-9-18/h2-11,17,20-21,29H,12-16H2,1H3,(H,26,33)(H,27,30)
InChIKeyWSENEVDQXCUGGQ-UHFFFAOYSA-N
XLogP1.12
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 3238744) is benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is WSENEVDQXCUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-17(27-22(30)13-26-25(33)35-16-19-10-6-3-7-11-19)23(31)28-14-20(29)12-21(28)24(32)34-15-18-8-4-2-5-9-18/h2-11,17,20-21,29H,12-16H2,1H3,(H,26,33)(H,27,30).
What are the key properties of benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate?
benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3238744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).