(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide

C28H34F3N7O4 — CID 25124859

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)42-21-7-5-18(6-8-21)15-24(27(41)36-20-16-19-3-1-2-4-23(19)35-17-20)37-26(40)22(34)9-10-25(39)38(13-11-32)14-12-33/h1-8,16-17,22,24H,9-15,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1
InChIKeyKSMHAFJGADFDFM-LADGPHEKSA-N
MW589.62 g/mol
LogP1.65
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide (PubChem CID 25124859) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
PubChem CID25124859
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)42-21-7-5-18(6-8-21)15-24(27(41)36-20-16-19-3-1-2-4-23(19)35-17-20)37-26(40)22(34)9-10-25(39)38(13-11-32)14-12-33/h1-8,16-17,22,24H,9-15,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1
InChIKeyKSMHAFJGADFDFM-LADGPHEKSA-N
XLogP1.65
TPSA178.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide (CID 25124859) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The InChIKey is KSMHAFJGADFDFM-LADGPHEKSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c29-28(30,31)42-21-7-5-18(6-8-21)15-24(27(41)36-20-16-19-3-1-2-4-23(19)35-17-20)37-26(40)22(34)9-10-25(39)38(13-11-32)14-12-33/h1-8,16-17,22,24H,9-15,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide has a molecular weight of 589.62 g/mol, XLogP of 1.65, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 25124859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).