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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide

C47H62ClN7O7 — CID 70690877

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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
SMILESCCCCNC(=O)C[C@H](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/C47H62ClN7O7/c1-7-9-22-51-42(57)28-41(56)40(26-29(3)4)54-47(61)43(30(5)8-2)55-46(60)33-13-18-36(19-14-33)62-35-16-11-32(12-17-35)45(59)53-31(6)44(58)52-24-10-23-49-38-21-25-50-39-27-34(48)15-20-37(38)39/h11-21,25,27,29-31,40-41,43,56H,7-10,22-24,26,28H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)/t30-,31-,40-,41-,43-/m0/s1
InChIKeyJCAWIMDCJRNFFT-YPCKZBKDSA-N
MW872.51 g/mol
LogP6.76
Rot. Bonds24

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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 70690877) has the molecular formula C47H62ClN7O7 and a molecular weight of 872.51 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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
PubChem CID70690877
Molecular FormulaC47H62ClN7O7
Molecular Weight872.51 g/mol
Exact Mass871.44
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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
SMILESCCCCNC(=O)C[C@H](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/C47H62ClN7O7/c1-7-9-22-51-42(57)28-41(56)40(26-29(3)4)54-47(61)43(30(5)8-2)55-46(60)33-13-18-36(19-14-33)62-35-16-11-32(12-17-35)45(59)53-31(6)44(58)52-24-10-23-49-38-21-25-50-39-27-34(48)15-20-37(38)39/h11-21,25,27,29-31,40-41,43,56H,7-10,22-24,26,28H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)/t30-,31-,40-,41-,43-/m0/s1
InChIKeyJCAWIMDCJRNFFT-YPCKZBKDSA-N
XLogP6.76
TPSA199.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.51
LogP ≤ 56.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide (CID 70690877) 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-[(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-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-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-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-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[C@H](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-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-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 JCAWIMDCJRNFFT-YPCKZBKDSA-N. The full InChI is InChI=1S/C47H62ClN7O7/c1-7-9-22-51-42(57)28-41(56)40(26-29(3)4)54-47(61)43(30(5)8-2)55-46(60)33-13-18-36(19-14-33)62-35-16-11-32(12-17-35)45(59)53-31(6)44(58)52-24-10-23-49-38-21-25-50-39-27-34(48)15-20-37(38)39/h11-21,25,27,29-31,40-41,43,56H,7-10,22-24,26,28H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)/t30-,31-,40-,41-,43-/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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 872.51 g/mol, XLogP of 6.76, 24 rotatable bonds, 7 hydrogen bond donors, and 9 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-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 70690877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).