[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate

C32H40N4O5 — CID 69323512

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

[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (PubChem CID 69323512) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
• PubChem CID: 69323512
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2ccccc2)C(N)Cc2ccc(O)cc2)c1
• InChI: InChI=1S/C32H40N4O5/c1-3-14-36(15-4-2)31(39)25-17-24(30(34)38)18-26(19-25)32(40)41-29(21-35-20-23-8-6-5-7-9-23)28(33)16-22-10-12-27(37)13-11-22/h5-13,17-19,28-29,35,37H,3-4,14-16,20-21,33H2,1-2H3,(H2,34,38)/t28?,29-/m1/s1
• InChIKey: PMDASWBORFGXBO-YPJJGMIRSA-N
• XLogP: 3.64
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate (CID 69323512) is [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate.

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

The canonical SMILES for [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)O[C@H](CNCc2ccccc2)C(N)Cc2ccc(O)cc2)c1.

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

The InChIKey is PMDASWBORFGXBO-YPJJGMIRSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-3-14-36(15-4-2)31(39)25-17-24(30(34)38)18-26(19-25)32(40)41-29(21-35-20-23-8-6-5-7-9-23)28(33)16-22-10-12-27(37)13-11-22/h5-13,17-19,28-29,35,37H,3-4,14-16,20-21,33H2,1-2H3,(H2,34,38)/t28?,29-/m1/s1.

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

[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate has a molecular weight of 560.70 g/mol, XLogP of 3.64, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate is sourced from PubChem (CID 69323512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).