(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide

C28H32Cl2N4O3 — CID 71185604

IUPAC(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C28H32Cl2N4O3/c1-2-37-22-10-7-18(8-11-22)14-25(32)27(35)34-26(15-21-9-12-23(29)24(30)13-21)28(36)33-17-20-5-3-19(16-31)4-6-20/h3-13,25-26H,2,14-17,31-32H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m1/s1
InChIKeyVZESEHUJGZLJDE-FTJBHMTQSA-N
MW543.50 g/mol
LogP3.76
Rot. Bonds12

About (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide

(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide (PubChem CID 71185604) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide
PubChem CID71185604
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C28H32Cl2N4O3/c1-2-37-22-10-7-18(8-11-22)14-25(32)27(35)34-26(15-21-9-12-23(29)24(30)13-21)28(36)33-17-20-5-3-19(16-31)4-6-20/h3-13,25-26H,2,14-17,31-32H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m1/s1
InChIKeyVZESEHUJGZLJDE-FTJBHMTQSA-N
XLogP3.76
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide (CID 71185604) is (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide is CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The InChIKey is VZESEHUJGZLJDE-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-2-37-22-10-7-18(8-11-22)14-25(32)27(35)34-26(15-21-9-12-23(29)24(30)13-21)28(36)33-17-20-5-3-19(16-31)4-6-20/h3-13,25-26H,2,14-17,31-32H2,1H3,(H,33,36)(H,34,35)/t25-,26+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide has a molecular weight of 543.50 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 71185604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).