(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide

C32H39F3N8O4 — CID 162601372

IUPAC(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide
SMILESC[C@@H](N)C(=O)NC[C@@H](CC(=O)N(CCN)CCN)C(=O)NC1(C(=O)Nc2cnc3ccccc3c2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H39F3N8O4/c1-19(38)28(45)40-17-22(15-27(44)43(12-10-36)13-11-37)29(46)42-31(16-25(31)20-6-8-23(9-7-20)32(33,34)35)30(47)41-24-14-21-4-2-3-5-26(21)39-18-24/h2-9,14,18-19,22,25H,10-13,15-17,36-38H2,1H3,(H,40,45)(H,41,47)(H,42,46)/t19-,22-,25?,31?/m1/s1
InChIKeyHSENBNXNPKCXGG-RXLXMBDXSA-N
MW656.71 g/mol
LogP1.45
Rot. Bonds14

About (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide

(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide (PubChem CID 162601372) has the molecular formula C32H39F3N8O4 and a molecular weight of 656.71 g/mol. Its IUPAC name is (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide.

Molecular Properties

Compound Name(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide
PubChem CID162601372
Molecular FormulaC32H39F3N8O4
Molecular Weight656.71 g/mol
Exact Mass656.30
IUPAC Name(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide
SMILESC[C@@H](N)C(=O)NC[C@@H](CC(=O)N(CCN)CCN)C(=O)NC1(C(=O)Nc2cnc3ccccc3c2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H39F3N8O4/c1-19(38)28(45)40-17-22(15-27(44)43(12-10-36)13-11-37)29(46)42-31(16-25(31)20-6-8-23(9-7-20)32(33,34)35)30(47)41-24-14-21-4-2-3-5-26(21)39-18-24/h2-9,14,18-19,22,25H,10-13,15-17,36-38H2,1H3,(H,40,45)(H,41,47)(H,42,46)/t19-,22-,25?,31?/m1/s1
InChIKeyHSENBNXNPKCXGG-RXLXMBDXSA-N
XLogP1.45
TPSA198.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide?
The IUPAC name of (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide (CID 162601372) is (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide.
What is the SMILES notation for (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide?
The canonical SMILES for (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide is C[C@@H](N)C(=O)NC[C@@H](CC(=O)N(CCN)CCN)C(=O)NC1(C(=O)Nc2cnc3ccccc3c2)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide?
The InChIKey is HSENBNXNPKCXGG-RXLXMBDXSA-N. The full InChI is InChI=1S/C32H39F3N8O4/c1-19(38)28(45)40-17-22(15-27(44)43(12-10-36)13-11-37)29(46)42-31(16-25(31)20-6-8-23(9-7-20)32(33,34)35)30(47)41-24-14-21-4-2-3-5-26(21)39-18-24/h2-9,14,18-19,22,25H,10-13,15-17,36-38H2,1H3,(H,40,45)(H,41,47)(H,42,46)/t19-,22-,25?,31?/m1/s1.
What are the key properties of (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide?
(2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide has a molecular weight of 656.71 g/mol, XLogP of 1.45, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N',N'-bis(2-aminoethyl)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[1-(quinolin-3-ylcarbamoyl)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]butanediamide is sourced from PubChem (CID 162601372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).