(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

C121H145F3N26O10 — CID 157331649

IUPAC(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESCN(C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](N)CCCN)c1cnc2ccccc2c1.NCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2n1.NCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28F3N5O2.2C25H31N5O2.C23H28N6O2.C23H27N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19;1-30(20-16-19-10-5-6-12-22(19)28-17-20)25(32)23(14-13-18-8-3-2-4-9-18)29-24(31)21(27)11-7-15-26;26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20;24-14-6-9-17(25)22(30)28-20(13-12-16-7-2-1-3-8-16)23(31)29-21-15-26-18-10-4-5-11-19(18)27-21;24-13-12-19(25)22(29)28-21(11-10-16-6-2-1-3-7-16)23(30)27-18-14-17-8-4-5-9-20(17)26-15-18/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34);2-6,8-10,12,16-17,21,23H,7,11,13-15,26-27H2,1H3,(H,29,31);1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31);1-5,7-8,10-11,15,17,20H,6,9,12-14,24-25H2,(H,28,30)(H,27,29,31);1-9,14-15,19,21H,10-13,24-25H2,(H,27,30)(H,28,29)/t20-,22+;2*21-,23+;17-,20+;19-,21+/m00000/s1
InChIKeyBFIXWVPZMXPKIL-NYLKMODVSA-N
MW2180.66 g/mol
LogP12.22
Rot. Bonds50

About (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (PubChem CID 157331649) has the molecular formula C121H145F3N26O10 and a molecular weight of 2180.66 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
PubChem CID157331649
Molecular FormulaC121H145F3N26O10
Molecular Weight2180.66 g/mol
Exact Mass2179.16
IUPAC Name(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESCN(C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](N)CCCN)c1cnc2ccccc2c1.NCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2n1.NCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28F3N5O2.2C25H31N5O2.C23H28N6O2.C23H27N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19;1-30(20-16-19-10-5-6-12-22(19)28-17-20)25(32)23(14-13-18-8-3-2-4-9-18)29-24(31)21(27)11-7-15-26;26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20;24-14-6-9-17(25)22(30)28-20(13-12-16-7-2-1-3-8-16)23(31)29-21-15-26-18-10-4-5-11-19(18)27-21;24-13-12-19(25)22(29)28-21(11-10-16-6-2-1-3-7-16)23(30)27-18-14-17-8-4-5-9-20(17)26-15-18/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34);2-6,8-10,12,16-17,21,23H,7,11,13-15,26-27H2,1H3,(H,29,31);1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31);1-5,7-8,10-11,15,17,20H,6,9,12-14,24-25H2,(H,28,30)(H,27,29,31);1-9,14-15,19,21H,10-13,24-25H2,(H,27,30)(H,28,29)/t20-,22+;2*21-,23+;17-,20+;19-,21+/m00000/s1
InChIKeyBFIXWVPZMXPKIL-NYLKMODVSA-N
XLogP12.22
TPSA619.75 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002180.66
LogP ≤ 512.22
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (CID 157331649) is (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](N)CCCN)c1cnc2ccccc2c1.NCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2n1.NCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The InChIKey is BFIXWVPZMXPKIL-NYLKMODVSA-N. The full InChI is InChI=1S/C25H28F3N5O2.2C25H31N5O2.C23H28N6O2.C23H27N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19;1-30(20-16-19-10-5-6-12-22(19)28-17-20)25(32)23(14-13-18-8-3-2-4-9-18)29-24(31)21(27)11-7-15-26;26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20;24-14-6-9-17(25)22(30)28-20(13-12-16-7-2-1-3-8-16)23(31)29-21-15-26-18-10-4-5-11-19(18)27-21;24-13-12-19(25)22(29)28-21(11-10-16-6-2-1-3-7-16)23(30)27-18-14-17-8-4-5-9-20(17)26-15-18/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34);2-6,8-10,12,16-17,21,23H,7,11,13-15,26-27H2,1H3,(H,29,31);1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31);1-5,7-8,10-11,15,17,20H,6,9,12-14,24-25H2,(H,28,30)(H,27,29,31);1-9,14-15,19,21H,10-13,24-25H2,(H,27,30)(H,28,29)/t20-,22+;2*21-,23+;17-,20+;19-,21+/m00000/s1.
What are the key properties of (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide has a molecular weight of 2180.66 g/mol, XLogP of 12.22, 50 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is sourced from PubChem (CID 157331649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).