[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C31H47N3O3 — CID 154066509

IUPAC[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc(C)cc2)c1
InChIInChI=1S/C31H47N3O3/c1-7-15-34(16-8-2)30(35)26-17-24(6)18-27(20-26)31(36)37-29(21-33-14-13-22(3)4)28(32)19-25-11-9-23(5)10-12-25/h9-12,17-18,20,22,28-29,33H,7-8,13-16,19,21,32H2,1-6H3/t28-,29+/m0/s1
InChIKeyJZFWIFBJZPYBTI-URLMMPGGSA-N
MW509.74 g/mol
LogP5.30
Rot. Bonds15

About [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 154066509) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID154066509
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc(C)cc2)c1
InChIInChI=1S/C31H47N3O3/c1-7-15-34(16-8-2)30(35)26-17-24(6)18-27(20-26)31(36)37-29(21-33-14-13-22(3)4)28(32)19-25-11-9-23(5)10-12-25/h9-12,17-18,20,22,28-29,33H,7-8,13-16,19,21,32H2,1-6H3/t28-,29+/m0/s1
InChIKeyJZFWIFBJZPYBTI-URLMMPGGSA-N
XLogP5.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 154066509) is [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc(C)cc2)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is JZFWIFBJZPYBTI-URLMMPGGSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-7-15-34(16-8-2)30(35)26-17-24(6)18-27(20-26)31(36)37-29(21-33-14-13-22(3)4)28(32)19-25-11-9-23(5)10-12-25/h9-12,17-18,20,22,28-29,33H,7-8,13-16,19,21,32H2,1-6H3/t28-,29+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 509.74 g/mol, XLogP of 5.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 154066509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).