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

C27H27Cl2F3N4O2 — CID 71185666

IUPAC(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](N)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27Cl2F3N4O2/c28-21-10-7-19(11-22(21)29)13-24(26(38)35-15-18-3-1-17(14-33)2-4-18)36-25(37)23(34)12-16-5-8-20(9-6-16)27(30,31)32/h1-11,23-24H,12-15,33-34H2,(H,35,38)(H,36,37)/t23-,24+/m1/s1
InChIKeyMSIDCYYMNINMSP-RPWUZVMVSA-N
MW567.44 g/mol
LogP4.38
Rot. Bonds10

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

(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 71185666) has the molecular formula C27H27Cl2F3N4O2 and a molecular weight of 567.44 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]propanamide
PubChem CID71185666
Molecular FormulaC27H27Cl2F3N4O2
Molecular Weight567.44 g/mol
Exact Mass566.15
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](N)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27Cl2F3N4O2/c28-21-10-7-19(11-22(21)29)13-24(26(38)35-15-18-3-1-17(14-33)2-4-18)36-25(37)23(34)12-16-5-8-20(9-6-16)27(30,31)32/h1-11,23-24H,12-15,33-34H2,(H,35,38)(H,36,37)/t23-,24+/m1/s1
InChIKeyMSIDCYYMNINMSP-RPWUZVMVSA-N
XLogP4.38
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]propanamide (CID 71185666) is (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]propanamide is NCc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](N)Cc2ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MSIDCYYMNINMSP-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O2/c28-21-10-7-19(11-22(21)29)13-24(26(38)35-15-18-3-1-17(14-33)2-4-18)36-25(37)23(34)12-16-5-8-20(9-6-16)27(30,31)32/h1-11,23-24H,12-15,33-34H2,(H,35,38)(H,36,37)/t23-,24+/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-(trifluoromethyl)phenyl]propanamide?
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 567.44 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 4 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-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 71185666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).