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

C26H31F3N8O4 — CID 59868561

IUPAC(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1
InChIInChI=1S/C26H31F3N8O4/c27-26(28,29)41-18-7-5-16(6-8-18)13-21(25(40)34-22-14-17-3-1-2-4-20(17)35-36-22)33-24(39)19(32)9-10-23(38)37(15-31)12-11-30/h1-8,14,19,21H,9-13,15,30-32H2,(H,33,39)(H,34,36,40)/t19-,21+/m0/s1
InChIKeyQPYYQVTUMHHUQN-PZJWPPBQSA-N
MW576.58 g/mol
LogP1.01
Rot. Bonds13

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

(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide (PubChem CID 59868561) has the molecular formula C26H31F3N8O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
PubChem CID59868561
Molecular FormulaC26H31F3N8O4
Molecular Weight576.58 g/mol
Exact Mass576.24
IUPAC Name(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1
InChIInChI=1S/C26H31F3N8O4/c27-26(28,29)41-18-7-5-16(6-8-18)13-21(25(40)34-22-14-17-3-1-2-4-20(17)35-36-22)33-24(39)19(32)9-10-23(38)37(15-31)12-11-30/h1-8,14,19,21H,9-13,15,30-32H2,(H,33,39)(H,34,36,40)/t19-,21+/m0/s1
InChIKeyQPYYQVTUMHHUQN-PZJWPPBQSA-N
XLogP1.01
TPSA191.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide (CID 59868561) is (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide is NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1.
What is the InChIKey of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
The InChIKey is QPYYQVTUMHHUQN-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H31F3N8O4/c27-26(28,29)41-18-7-5-16(6-8-18)13-21(25(40)34-22-14-17-3-1-2-4-20(17)35-36-22)33-24(39)19(32)9-10-23(38)37(15-31)12-11-30/h1-8,14,19,21H,9-13,15,30-32H2,(H,33,39)(H,34,36,40)/t19-,21+/m0/s1.
What are the key properties of (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide?
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide has a molecular weight of 576.58 g/mol, XLogP of 1.01, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 59868561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).