(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide

C30H41F3N8O5 — CID 143988281

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide
SMILESC=Cc1cc(NC=O)ccc1N=C.CC(NC(=O)CNC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N6O4.C10H10N2O/c1-12(18(32)13-2-4-14(5-3-13)20(21,22)23)28-16(30)11-27-19(33)15(26)10-17(31)29(8-6-24)9-7-25;1-3-8-6-9(12-7-13)4-5-10(8)11-2/h2-5,12,15,18,32H,6-11,24-26H2,1H3,(H,27,33)(H,28,30);3-7H,1-2H2,(H,12,13)/t12?,15-,18-;/m0./s1
InChIKeyYUJCVPVXNKVSGV-WSBZUCLWSA-N
MW650.70 g/mol
LogP1.05
Rot. Bonds16

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide (PubChem CID 143988281) has the molecular formula C30H41F3N8O5 and a molecular weight of 650.70 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide
PubChem CID143988281
Molecular FormulaC30H41F3N8O5
Molecular Weight650.70 g/mol
Exact Mass650.32
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide
SMILESC=Cc1cc(NC=O)ccc1N=C.CC(NC(=O)CNC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N6O4.C10H10N2O/c1-12(18(32)13-2-4-14(5-3-13)20(21,22)23)28-16(30)11-27-19(33)15(26)10-17(31)29(8-6-24)9-7-25;1-3-8-6-9(12-7-13)4-5-10(8)11-2/h2-5,12,15,18,32H,6-11,24-26H2,1H3,(H,27,33)(H,28,30);3-7H,1-2H2,(H,12,13)/t12?,15-,18-;/m0./s1
InChIKeyYUJCVPVXNKVSGV-WSBZUCLWSA-N
XLogP1.05
TPSA218.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide (CID 143988281) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide is C=Cc1cc(NC=O)ccc1N=C.CC(NC(=O)CNC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide?
The InChIKey is YUJCVPVXNKVSGV-WSBZUCLWSA-N. The full InChI is InChI=1S/C20H31F3N6O4.C10H10N2O/c1-12(18(32)13-2-4-14(5-3-13)20(21,22)23)28-16(30)11-27-19(33)15(26)10-17(31)29(8-6-24)9-7-25;1-3-8-6-9(12-7-13)4-5-10(8)11-2/h2-5,12,15,18,32H,6-11,24-26H2,1H3,(H,27,33)(H,28,30);3-7H,1-2H2,(H,12,13)/t12?,15-,18-;/m0./s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide has a molecular weight of 650.70 g/mol, XLogP of 1.05, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide is sourced from PubChem (CID 143988281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).