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

C27H32F3N7O4 — CID 59367050

IUPAC(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-14-19)36-25(40)20(33)9-10-22(38)37(15-32)12-11-31/h1-8,13-14,20,23-24,39H,9-12,15,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24+/m0/s1
InChIKeySBSJKEYDXYSNQA-NKKJXINNSA-N
MW575.59 g/mol
LogP1.22
Rot. Bonds12

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

(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 59367050) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
PubChem CID59367050
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Name(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-14-19)36-25(40)20(33)9-10-22(38)37(15-32)12-11-31/h1-8,13-14,20,23-24,39H,9-12,15,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24+/m0/s1
InChIKeySBSJKEYDXYSNQA-NKKJXINNSA-N
XLogP1.22
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 59367050) is (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The InChIKey is SBSJKEYDXYSNQA-NKKJXINNSA-N. The full InChI is InChI=1S/C27H32F3N7O4/c28-27(29,30)18-7-5-16(6-8-18)24(39)23(26(41)35-19-13-17-3-1-2-4-21(17)34-14-19)36-25(40)20(33)9-10-22(38)37(15-32)12-11-31/h1-8,13-14,20,23-24,39H,9-12,15,31-33H2,(H,35,41)(H,36,40)/t20-,23-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 575.59 g/mol, XLogP of 1.22, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 59367050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).