4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide

C45H58ClN7O6 — CID 127038095

IUPAC4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
SMILESCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C45H58ClN7O6/c1-7-9-22-50-44(57)39(26-28(3)4)52-45(58)40(29(5)8-2)53-43(56)32-13-18-35(19-14-32)59-34-16-11-31(12-17-34)42(55)51-30(6)41(54)49-24-10-23-47-37-21-25-48-38-27-33(46)15-20-36(37)38/h11-21,25,27-30,39-40H,7-10,22-24,26H2,1-6H3,(H,47,48)(H,49,54)(H,50,57)(H,51,55)(H,52,58)(H,53,56)/t29-,30-,39-,40-/m0/s1
InChIKeyGBLBXAVMBWMHLH-OSFLMINUSA-N
MW828.46 g/mol
LogP7.01
Rot. Bonds22

About 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide

4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 127038095) has the molecular formula C45H58ClN7O6 and a molecular weight of 828.46 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
PubChem CID127038095
Molecular FormulaC45H58ClN7O6
Molecular Weight828.46 g/mol
Exact Mass827.41
IUPAC Name4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
SMILESCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIInChI=1S/C45H58ClN7O6/c1-7-9-22-50-44(57)39(26-28(3)4)52-45(58)40(29(5)8-2)53-43(56)32-13-18-35(19-14-32)59-34-16-11-31(12-17-34)42(55)51-30(6)41(54)49-24-10-23-47-37-21-25-48-38-27-33(46)15-20-36(37)38/h11-21,25,27-30,39-40H,7-10,22-24,26H2,1-6H3,(H,47,48)(H,49,54)(H,50,57)(H,51,55)(H,52,58)(H,53,56)/t29-,30-,39-,40-/m0/s1
InChIKeyGBLBXAVMBWMHLH-OSFLMINUSA-N
XLogP7.01
TPSA179.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.46
LogP ≤ 57.01
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-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide (CID 127038095) is 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide is CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC.
What is the InChIKey of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is GBLBXAVMBWMHLH-OSFLMINUSA-N. The full InChI is InChI=1S/C45H58ClN7O6/c1-7-9-22-50-44(57)39(26-28(3)4)52-45(58)40(29(5)8-2)53-43(56)32-13-18-35(19-14-32)59-34-16-11-31(12-17-34)42(55)51-30(6)41(54)49-24-10-23-47-37-21-25-48-38-27-33(46)15-20-36(37)38/h11-21,25,27-30,39-40H,7-10,22-24,26H2,1-6H3,(H,47,48)(H,49,54)(H,50,57)(H,51,55)(H,52,58)(H,53,56)/t29-,30-,39-,40-/m0/s1.
What are the key properties of 4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide?
4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 828.46 g/mol, XLogP of 7.01, 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-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 127038095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).