(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide

C32H42F3N9O5 — CID 69283412

IUPAC(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide
SMILESNCCC[C@H](NC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C32H42F3N9O5/c33-32(34,35)49-23-9-7-20(8-10-23)16-27(31(48)41-22-17-21-4-1-2-5-25(21)40-19-22)43-30(47)26(6-3-11-36)42-29(46)24(39)18-28(45)44(14-12-37)15-13-38/h1-2,4-5,7-10,17,19,24,26-27H,3,6,11-16,18,36-39H2,(H,41,48)(H,42,46)(H,43,47)/t24-,26+,27+/m1/s1
InChIKeyPQNPXAXCDNPIRP-STXQHDJLSA-N
MW689.74 g/mol
LogP0.49
Rot. Bonds18

About (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide

(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide (PubChem CID 69283412) has the molecular formula C32H42F3N9O5 and a molecular weight of 689.74 g/mol. Its IUPAC name is (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide.

Molecular Properties

Compound Name(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide
PubChem CID69283412
Molecular FormulaC32H42F3N9O5
Molecular Weight689.74 g/mol
Exact Mass689.33
IUPAC Name(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide
SMILESNCCC[C@H](NC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C32H42F3N9O5/c33-32(34,35)49-23-9-7-20(8-10-23)16-27(31(48)41-22-17-21-4-1-2-5-25(21)40-19-22)43-30(47)26(6-3-11-36)42-29(46)24(39)18-28(45)44(14-12-37)15-13-38/h1-2,4-5,7-10,17,19,24,26-27H,3,6,11-16,18,36-39H2,(H,41,48)(H,42,46)(H,43,47)/t24-,26+,27+/m1/s1
InChIKeyPQNPXAXCDNPIRP-STXQHDJLSA-N
XLogP0.49
TPSA233.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide?
The IUPAC name of (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide (CID 69283412) is (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide.
What is the SMILES notation for (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide?
The canonical SMILES for (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide is NCCC[C@H](NC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide?
The InChIKey is PQNPXAXCDNPIRP-STXQHDJLSA-N. The full InChI is InChI=1S/C32H42F3N9O5/c33-32(34,35)49-23-9-7-20(8-10-23)16-27(31(48)41-22-17-21-4-1-2-5-25(21)40-19-22)43-30(47)26(6-3-11-36)42-29(46)24(39)18-28(45)44(14-12-37)15-13-38/h1-2,4-5,7-10,17,19,24,26-27H,3,6,11-16,18,36-39H2,(H,41,48)(H,42,46)(H,43,47)/t24-,26+,27+/m1/s1.
What are the key properties of (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide?
(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide has a molecular weight of 689.74 g/mol, XLogP of 0.49, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide is sourced from PubChem (CID 69283412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).