(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

C148H190F9N39O13 — CID 157084485

About (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 157084485) has the molecular formula C148H190F9N39O13 and a molecular weight of 2894.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• PubChem CID: 157084485
• Molecular Formula: C148H190F9N39O13
• Molecular Weight: 2894.39 g/mol
• Exact Mass: 2892.53
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• SMILES: NCCC(CCN)(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC(CCN)(CCN)NNC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)CNC(=O)c1cnc2ccccc2c1.NCCN(CCN)c1ccc(C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)cc1.NCCN(CCN)c1cnc(C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C32H39N7O2.C30H40F3N9O3.C30H39F3N8O3.C28H35F3N8O2.C28H37N7O3/c33-16-18-39(19-17-34)27-13-10-24(11-14-27)20-28(35)31(40)38-30(15-12-23-6-2-1-3-7-23)32(41)37-26-21-25-8-4-5-9-29(25)36-22-26;31-30(32,33)21-7-5-19(6-8-21)15-25(28(45)39-22-16-20-3-1-2-4-24(20)38-18-22)40-27(44)23(37)17-26(43)41-42-29(9-12-34,10-13-35)11-14-36;31-30(32,33)21-7-5-19(6-8-21)15-25(28(44)39-22-16-20-3-1-2-4-24(20)38-18-22)40-27(43)23(37)17-26(42)41-29(9-12-34,10-13-35)11-14-36;29-28(30,31)20-7-4-8-21(15-20)37-27(41)24(10-9-19-5-2-1-3-6-19)38-26(40)23(34)16-25-35-17-22(18-36-25)39(13-11-32)14-12-33;29-12-14-35(15-13-30)26(36)17-24(31)28(38)34-23(11-10-20-6-2-1-3-7-20)19-33-27(37)22-16-21-8-4-5-9-25(21)32-18-22/h1-11,13-14,21-22,28,30H,12,15-20,33-35H2,(H,37,41)(H,38,40);1-8,16,18,23,25,42H,9-15,17,34-37H2,(H,39,45)(H,40,44)(H,41,43);1-8,16,18,23,25H,9-15,17,34-37H2,(H,39,44)(H,40,43)(H,41,42);1-8,15,17-18,23-24H,9-14,16,32-34H2,(H,37,41)(H,38,40);1-9,16,18,23-24H,10-15,17,19,29-31H2,(H,33,37)(H,34,38)/t28-,30-;2*23-,25-;2*23-,24-/m00000/s1
• InChIKey: ADXWXHRNOMTSCS-LHMJMRLGSA-N
• XLogP: 7.56
• TPSA: 907.70 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 39
• Rotatable Bonds: 73
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2894.39
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 157084485) is (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCCC(CCN)(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC(CCN)(CCN)NNC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)CNC(=O)c1cnc2ccccc2c1.NCCN(CCN)c1ccc(C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)cc1.NCCN(CCN)c1cnc(C[C@H](N)C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)nc1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

The InChIKey is ADXWXHRNOMTSCS-LHMJMRLGSA-N. The full InChI is InChI=1S/C32H39N7O2.C30H40F3N9O3.C30H39F3N8O3.C28H35F3N8O2.C28H37N7O3/c33-16-18-39(19-17-34)27-13-10-24(11-14-27)20-28(35)31(40)38-30(15-12-23-6-2-1-3-7-23)32(41)37-26-21-25-8-4-5-9-29(25)36-22-26;31-30(32,33)21-7-5-19(6-8-21)15-25(28(45)39-22-16-20-3-1-2-4-24(20)38-18-22)40-27(44)23(37)17-26(43)41-42-29(9-12-34,10-13-35)11-14-36;31-30(32,33)21-7-5-19(6-8-21)15-25(28(44)39-22-16-20-3-1-2-4-24(20)38-18-22)40-27(43)23(37)17-26(42)41-29(9-12-34,10-13-35)11-14-36;29-28(30,31)20-7-4-8-21(15-20)37-27(41)24(10-9-19-5-2-1-3-6-19)38-26(40)23(34)16-25-35-17-22(18-36-25)39(13-11-32)14-12-33;29-12-14-35(15-13-30)26(36)17-24(31)28(38)34-23(11-10-20-6-2-1-3-7-20)19-33-27(37)22-16-21-8-4-5-9-25(21)32-18-22/h1-11,13-14,21-22,28,30H,12,15-20,33-35H2,(H,37,41)(H,38,40);1-8,16,18,23,25,42H,9-15,17,34-37H2,(H,39,45)(H,40,44)(H,41,43);1-8,16,18,23,25H,9-15,17,34-37H2,(H,39,44)(H,40,43)(H,41,42);1-8,15,17-18,23-24H,9-14,16,32-34H2,(H,37,41)(H,38,40);1-9,16,18,23-24H,10-15,17,19,29-31H2,(H,33,37)(H,34,38)/t28-,30-;2*23-,25-;2*23-,24-/m00000/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 2894.39 g/mol, XLogP of 7.56, 73 rotatable bonds, 30 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-aminoethyl)amino]phenyl]propanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2-[[(2S)-2-amino-3-[5-[bis(2-aminoethyl)amino]pyrimidin-2-yl]propanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-4-phenyl-1-(quinoline-3-carbonylamino)butan-2-yl]butanediamide;(2S)-2-amino-4-[2-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]hydrazinyl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-N'-[1,5-diamino-3-(2-aminoethyl)pentan-3-yl]-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 157084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).