3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid

C33H41N3O6 — CID 21085652

IUPAC3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/m0/s1
InChIKeySGXPAUVERYLCOT-XZWHSSHBSA-N
MW575.71 g/mol
LogP4.15
Rot. Bonds16

About 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid

3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 21085652) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID21085652
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Name3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/m0/s1
InChIKeySGXPAUVERYLCOT-XZWHSSHBSA-N
XLogP4.15
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid (CID 21085652) is 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid is CCCN(CCC)C(=O)c1cc(C(=O)O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is SGXPAUVERYLCOT-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/m0/s1.
What are the key properties of 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid?
3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 575.71 g/mol, XLogP of 4.15, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylcarbamoyl)-5-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 21085652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).