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

C44H57ClN6O6 — CID 70682473

IUPAC4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C44H57ClN6O6/c1-6-8-21-48-40(53)27-39(52)38(25-28(3)4)50-44(56)41(29(5)7-2)51-43(55)31-12-17-34(18-13-31)57-33-15-10-30(11-16-33)42(54)49-23-9-22-46-36-20-24-47-37-26-32(45)14-19-35(36)37/h10-20,24,26,28-29,38-39,41,52H,6-9,21-23,25,27H2,1-5H3,(H,46,47)(H,48,53)(H,49,54)(H,50,56)(H,51,55)/t29-,38-,39-,41-/m0/s1
InChIKeyJLPPGUDAOKSTLH-LTBUOFSJSA-N
MW801.43 g/mol
LogP7.26
Rot. Bonds22

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

4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide (PubChem CID 70682473) has the molecular formula C44H57ClN6O6 and a molecular weight of 801.43 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide
PubChem CID70682473
Molecular FormulaC44H57ClN6O6
Molecular Weight801.43 g/mol
Exact Mass800.40
IUPAC Name4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C44H57ClN6O6/c1-6-8-21-48-40(53)27-39(52)38(25-28(3)4)50-44(56)41(29(5)7-2)51-43(55)31-12-17-34(18-13-31)57-33-15-10-30(11-16-33)42(54)49-23-9-22-46-36-20-24-47-37-26-32(45)14-19-35(36)37/h10-20,24,26,28-29,38-39,41,52H,6-9,21-23,25,27H2,1-5H3,(H,46,47)(H,48,53)(H,49,54)(H,50,56)(H,51,55)/t29-,38-,39-,41-/m0/s1
InChIKeyJLPPGUDAOKSTLH-LTBUOFSJSA-N
XLogP7.26
TPSA170.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.43
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide?
The IUPAC name of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide (CID 70682473) is 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide.
What is the SMILES notation for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide?
The canonical SMILES for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide is CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC.
What is the InChIKey of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide?
The InChIKey is JLPPGUDAOKSTLH-LTBUOFSJSA-N. The full InChI is InChI=1S/C44H57ClN6O6/c1-6-8-21-48-40(53)27-39(52)38(25-28(3)4)50-44(56)41(29(5)7-2)51-43(55)31-12-17-34(18-13-31)57-33-15-10-30(11-16-33)42(54)49-23-9-22-46-36-20-24-47-37-26-32(45)14-19-35(36)37/h10-20,24,26,28-29,38-39,41,52H,6-9,21-23,25,27H2,1-5H3,(H,46,47)(H,48,53)(H,49,54)(H,50,56)(H,51,55)/t29-,38-,39-,41-/m0/s1.
What are the key properties of 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide?
4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide has a molecular weight of 801.43 g/mol, XLogP of 7.26, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide is sourced from PubChem (CID 70682473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).