[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

C34H42N4O7 — CID 69495814

About [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (PubChem CID 69495814) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
• PubChem CID: 69495814
• Molecular Formula: C34H42N4O7
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.31
• IUPAC Name: [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2cccc(OC)c2)[C@@H](N)Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C34H42N4O7/c1-4-11-38(12-5-2)33(40)25-16-24(32(36)39)17-26(18-25)34(41)45-31(20-37-19-23-7-6-8-27(13-23)42-3)28(35)14-22-9-10-29-30(15-22)44-21-43-29/h6-10,13,15-18,28,31,37H,4-5,11-12,14,19-21,35H2,1-3H3,(H2,36,39)/t28-,31+/m0/s1
• InChIKey: BTKCCFXZNYESPA-QCENPCRXSA-N
• XLogP: 3.67
• TPSA: 155.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (CID 69495814) is [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2cccc(OC)c2)[C@@H](N)Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?

The InChIKey is BTKCCFXZNYESPA-QCENPCRXSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-4-11-38(12-5-2)33(40)25-16-24(32(36)39)17-26(18-25)34(41)45-31(20-37-19-23-7-6-8-27(13-23)42-3)28(35)14-22-9-10-29-30(15-22)44-21-43-29/h6-10,13,15-18,28,31,37H,4-5,11-12,14,19-21,35H2,1-3H3,(H2,36,39)/t28-,31+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate?

[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate has a molecular weight of 618.73 g/mol, XLogP of 3.67, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is sourced from PubChem (CID 69495814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).