4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C52H72ClN7O7 — CID 71473728

About 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 71473728) has the molecular formula C52H72ClN7O7 and a molecular weight of 942.64 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 71473728
• Molecular Formula: C52H72ClN7O7
• Molecular Weight: 942.64 g/mol
• Exact Mass: 941.52
• IUPAC Name: 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CCCCCCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NC(=O)[C@H](C)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)C(C)CC
• InChI: InChI=1S/C52H72ClN7O7/c1-7-9-10-11-12-13-14-27-57-47(62)33-46(61)45(31-34(3)4)58-52(66)48(35(5)8-2)59-50(64)37-16-21-40(22-17-37)67-41-23-18-38(19-24-41)51(65)60-49(63)36(6)54-28-15-29-55-43-26-30-56-44-32-39(53)20-25-42(43)44/h16-26,30,32,34-36,45-46,48,54,61H,7-15,27-29,31,33H2,1-6H3,(H,55,56)(H,57,62)(H,58,66)(H,59,64)(H,60,63,65)/t35?,36-,45-,46-,48-/m0/s1
• InChIKey: JOKSHSZISFLART-HUPWIQOUSA-N
• XLogP: 8.71
• TPSA: 199.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.64
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 71473728) is 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCCCCCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NC(=O)[C@H](C)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)C(C)CC.

What is the InChIKey of 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is JOKSHSZISFLART-HUPWIQOUSA-N. The full InChI is InChI=1S/C52H72ClN7O7/c1-7-9-10-11-12-13-14-27-57-47(62)33-46(61)45(31-34(3)4)58-52(66)48(35(5)8-2)59-50(64)37-16-21-40(22-17-37)67-41-23-18-38(19-24-41)51(65)60-49(63)36(6)54-28-15-29-55-43-26-30-56-44-32-39(53)20-25-42(43)44/h16-26,30,32,34-36,45-46,48,54,61H,7-15,27-29,31,33H2,1-6H3,(H,55,56)(H,57,62)(H,58,66)(H,59,64)(H,60,63,65)/t35?,36-,45-,46-,48-/m0/s1.

What are the key properties of 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 942.64 g/mol, XLogP of 8.71, 29 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]propanoyl]carbamoyl]phenoxy]-N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(nonylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 71473728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).