(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C30H32Cl2N2O4 — CID 100697017

IUPAC(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H32Cl2N2O4/c1-2-3-15-33-30(36)26(17-21-7-5-4-6-8-21)34(19-23-9-12-24(31)25(32)16-23)29(35)14-11-22-10-13-27-28(18-22)38-20-37-27/h4-10,12-13,16,18,26H,2-3,11,14-15,17,19-20H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeyHQMRUCMMSFQGMZ-SANMLTNESA-N
MW555.50 g/mol
LogP6.21
Rot. Bonds12

About (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100697017) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100697017
Molecular FormulaC30H32Cl2N2O4
Molecular Weight555.50 g/mol
Exact Mass554.17
IUPAC Name(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H32Cl2N2O4/c1-2-3-15-33-30(36)26(17-21-7-5-4-6-8-21)34(19-23-9-12-24(31)25(32)16-23)29(35)14-11-22-10-13-27-28(18-22)38-20-37-27/h4-10,12-13,16,18,26H,2-3,11,14-15,17,19-20H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeyHQMRUCMMSFQGMZ-SANMLTNESA-N
XLogP6.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133204446
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100651760
(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694421
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509401
N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100699628
(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100697017) is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is HQMRUCMMSFQGMZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H32Cl2N2O4/c1-2-3-15-33-30(36)26(17-21-7-5-4-6-8-21)34(19-23-9-12-24(31)25(32)16-23)29(35)14-11-22-10-13-27-28(18-22)38-20-37-27/h4-10,12-13,16,18,26H,2-3,11,14-15,17,19-20H2,1H3,(H,33,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 555.50 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).