3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C37H42N6O7S — CID 69490555

IUPAC3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)Nc3ccc(-c4ccccc4)cc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C37H42N6O7S/c1-24-17-25(2)35(26(3)18-24)51(48,49)42-32(36(45)46)21-40-34(44)23-50-31-19-30(20-39-33-11-7-8-16-38-33)43(22-31)37(47)41-29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-18,30-32,42H,19-23H2,1-3H3,(H,38,39)(H,40,44)(H,41,47)(H,45,46)
InChIKeyLEDUDGRPSHTBML-UHFFFAOYSA-N
MW714.85 g/mol
LogP4.33
Rot. Bonds14

About 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 69490555) has the molecular formula C37H42N6O7S and a molecular weight of 714.85 g/mol. Its IUPAC name is 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID69490555
Molecular FormulaC37H42N6O7S
Molecular Weight714.85 g/mol
Exact Mass714.28
IUPAC Name3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)Nc3ccc(-c4ccccc4)cc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C37H42N6O7S/c1-24-17-25(2)35(26(3)18-24)51(48,49)42-32(36(45)46)21-40-34(44)23-50-31-19-30(20-39-33-11-7-8-16-38-33)43(22-31)37(47)41-29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-18,30-32,42H,19-23H2,1-3H3,(H,38,39)(H,40,44)(H,41,47)(H,45,46)
InChIKeyLEDUDGRPSHTBML-UHFFFAOYSA-N
XLogP4.33
TPSA179.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.85
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 69490555) is 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)Nc3ccc(-c4ccccc4)cc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is LEDUDGRPSHTBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O7S/c1-24-17-25(2)35(26(3)18-24)51(48,49)42-32(36(45)46)21-40-34(44)23-50-31-19-30(20-39-33-11-7-8-16-38-33)43(22-31)37(47)41-29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-18,30-32,42H,19-23H2,1-3H3,(H,38,39)(H,40,44)(H,41,47)(H,45,46).
What are the key properties of 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 714.85 g/mol, XLogP of 4.33, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(4-phenylphenyl)carbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69490555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).