(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide

C85H108F3N19O9 — CID 160890924

About (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide

(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide (PubChem CID 160890924) has the molecular formula C85H108F3N19O9 and a molecular weight of 1596.92 g/mol. Its IUPAC name is (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
• PubChem CID: 160890924
• Molecular Formula: C85H108F3N19O9
• Molecular Weight: 1596.92 g/mol
• Exact Mass: 1595.85
• IUPAC Name: (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
• SMILES: NCC(CN)NC(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCCCN(CCCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C30H40N6O3.C28H34F3N7O3.C27H34N6O3/c31-14-6-16-36(17-7-15-32)29(38)20-25(33)30(39)35-27(13-12-22-8-2-1-3-9-22)28(37)19-23-18-24-10-4-5-11-26(24)34-21-23;29-28(30,31)21-7-5-18(6-8-21)14-24(25(39)15-19-13-20-3-1-2-4-23(20)35-17-19)36-27(41)22(34)16-26(40)37-38(11-9-32)12-10-33;28-15-21(16-29)32-26(35)14-22(30)27(36)33-24(11-10-18-6-2-1-3-7-18)25(34)13-19-12-20-8-4-5-9-23(20)31-17-19/h1-5,8-11,18,21,25,27H,6-7,12-17,19-20,31-33H2,(H,35,39);1-8,13,17,22,24H,9-12,14-16,32-34H2,(H,36,41)(H,37,40);1-9,12,17,21-22,24H,10-11,13-16,28-30H2,(H,32,35)(H,33,36)/t25-,27-;2*22-,24-/m000/s1
• InChIKey: SOGIOCAKJUAHNK-UKLSVVJJSA-N
• XLogP: 3.35
• TPSA: 493.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.92
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?

The IUPAC name of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide (CID 160890924) is (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide is NCC(CN)NC(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCCCN(CCCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?

The InChIKey is SOGIOCAKJUAHNK-UKLSVVJJSA-N. The full InChI is InChI=1S/C30H40N6O3.C28H34F3N7O3.C27H34N6O3/c31-14-6-16-36(17-7-15-32)29(38)20-25(33)30(39)35-27(13-12-22-8-2-1-3-9-22)28(37)19-23-18-24-10-4-5-11-26(24)34-21-23;29-28(30,31)21-7-5-18(6-8-21)14-24(25(39)15-19-13-20-3-1-2-4-23(20)35-17-19)36-27(41)22(34)16-26(40)37-38(11-9-32)12-10-33;28-15-21(16-29)32-26(35)14-22(30)27(36)33-24(11-10-18-6-2-1-3-7-18)25(34)13-19-12-20-8-4-5-9-23(20)31-17-19/h1-5,8-11,18,21,25,27H,6-7,12-17,19-20,31-33H2,(H,35,39);1-8,13,17,22,24H,9-12,14-16,32-34H2,(H,36,41)(H,37,40);1-9,12,17,21-22,24H,10-11,13-16,28-30H2,(H,32,35)(H,33,36)/t25-,27-;2*22-,24-/m000/s1.

What are the key properties of (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?

(2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide has a molecular weight of 1596.92 g/mol, XLogP of 3.35, 43 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide is sourced from PubChem (CID 160890924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).