tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

C26H31N3O6 — CID 56995835

IUPACtert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)35-24(32)21-14-13-20(17-9-6-5-7-10-17)29(21)22(30)16-27-25(33)28-19-12-8-11-18(15-19)23(31)34-4/h5-12,15,20-21H,13-14,16H2,1-4H3,(H2,27,28,33)/t20-,21+/m1/s1
InChIKeyZUSAYINBFLPDJA-RTWAWAEBSA-N
MW481.55 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 56995835) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID56995835
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nametert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)35-24(32)21-14-13-20(17-9-6-5-7-10-17)29(21)22(30)16-27-25(33)28-19-12-8-11-18(15-19)23(31)34-4/h5-12,15,20-21H,13-14,16H2,1-4H3,(H2,27,28,33)/t20-,21+/m1/s1
InChIKeyZUSAYINBFLPDJA-RTWAWAEBSA-N
XLogP3.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (CID 56995835) is tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is COC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is ZUSAYINBFLPDJA-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-26(2,3)35-24(32)21-14-13-20(17-9-6-5-7-10-17)29(21)22(30)16-27-25(33)28-19-12-8-11-18(15-19)23(31)34-4/h5-12,15,20-21H,13-14,16H2,1-4H3,(H2,27,28,33)/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56995835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).