(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide

C29H31F3N6O4 — CID 161170331

IUPAC(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)C(=O)C[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)21-7-5-18(6-8-21)14-24(25(39)15-19-13-20-3-1-2-4-23(20)36-17-19)37-27(41)22(35)16-26(40)28(42)38(11-9-33)12-10-34/h1-8,13-14,17,22H,9-12,15-16,33-35H2,(H,37,41)/b24-14+/t22-/m0/s1
InChIKeyMVOXJPGDLCTOMD-YQNSVDCASA-N
MW584.60 g/mol
LogP1.55
Rot. Bonds13

About (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide

(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide (PubChem CID 161170331) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide.

Molecular Properties

Compound Name(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
PubChem CID161170331
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Name(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)C(=O)C[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)21-7-5-18(6-8-21)14-24(25(39)15-19-13-20-3-1-2-4-23(20)36-17-19)37-27(41)22(35)16-26(40)28(42)38(11-9-33)12-10-34/h1-8,13-14,17,22H,9-12,15-16,33-35H2,(H,37,41)/b24-14+/t22-/m0/s1
InChIKeyMVOXJPGDLCTOMD-YQNSVDCASA-N
XLogP1.55
TPSA174.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?
The IUPAC name of (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide (CID 161170331) is (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide.
What is the SMILES notation for (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?
The canonical SMILES for (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide is NCCN(CCN)C(=O)C(=O)C[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?
The InChIKey is MVOXJPGDLCTOMD-YQNSVDCASA-N. The full InChI is InChI=1S/C29H31F3N6O4/c30-29(31,32)21-7-5-18(6-8-21)14-24(25(39)15-19-13-20-3-1-2-4-23(20)36-17-19)37-27(41)22(35)16-26(40)28(42)38(11-9-33)12-10-34/h1-8,13-14,17,22H,9-12,15-16,33-35H2,(H,37,41)/b24-14+/t22-/m0/s1.
What are the key properties of (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?
(4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide has a molecular weight of 584.60 g/mol, XLogP of 1.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N,N-bis(2-aminoethyl)-2-oxo-N'-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide is sourced from PubChem (CID 161170331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).