4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene

C43H49ClN8O6 — CID 145181551

IUPAC4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1.Cc1ccc(Cl)cc1
InChIInChI=1S/C36H42N8O6.C7H7Cl/c1-50-26-5-7-30-28(18-26)23(19-40-30)10-14-39-35(48)31(15-22-8-12-38-13-9-22)44-34(47)21-42-36(49)32(43-33(46)3-2-11-37)16-24-20-41-29-6-4-25(45)17-27(24)29;1-6-2-4-7(8)5-3-6/h4-9,12-13,17-20,31-32,40-41,45H,2-3,10-11,14-16,21,37H2,1H3,(H,39,48)(H,42,49)(H,43,46)(H,44,47);2-5H,1H3/t31-,32-;/m0./s1
InChIKeyYKXGQZHKGNZOIB-UEMXOEKYSA-N
MW809.37 g/mol
LogP4.38
Rot. Bonds17

About 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene

4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene (PubChem CID 145181551) has the molecular formula C43H49ClN8O6 and a molecular weight of 809.37 g/mol. Its IUPAC name is 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene.

Molecular Properties

Compound Name4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene
PubChem CID145181551
Molecular FormulaC43H49ClN8O6
Molecular Weight809.37 g/mol
Exact Mass808.35
IUPAC Name4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1.Cc1ccc(Cl)cc1
InChIInChI=1S/C36H42N8O6.C7H7Cl/c1-50-26-5-7-30-28(18-26)23(19-40-30)10-14-39-35(48)31(15-22-8-12-38-13-9-22)44-34(47)21-42-36(49)32(43-33(46)3-2-11-37)16-24-20-41-29-6-4-25(45)17-27(24)29;1-6-2-4-7(8)5-3-6/h4-9,12-13,17-20,31-32,40-41,45H,2-3,10-11,14-16,21,37H2,1H3,(H,39,48)(H,42,49)(H,43,46)(H,44,47);2-5H,1H3/t31-,32-;/m0./s1
InChIKeyYKXGQZHKGNZOIB-UEMXOEKYSA-N
XLogP4.38
TPSA216.35 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.37
LogP ≤ 54.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene with MolForge

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Related Compounds

6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]hexanamide
CID 11555824
6-[(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]hexanamide
CID 11555826
7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]heptanamide
CID 11563410
c[L-mTyr-D-pro-L-Phe-D-trp]
CID 44583376
c[L-Phe-D-pro-L-mTyr-D-trp]
CID 44583386
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CID 122661600
(S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N1-(2-(2-phenyl-1H-indol-3-yl)ethyl)octanediamide
CID 11664499
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
Indomethacin-amide derivative, 20
CID 4295
Indomethacin-amide derivative, 14
CID 4963667

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene?
The IUPAC name of 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene (CID 145181551) is 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene.
What is the SMILES notation for 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene?
The canonical SMILES for 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene is COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1.Cc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene?
The InChIKey is YKXGQZHKGNZOIB-UEMXOEKYSA-N. The full InChI is InChI=1S/C36H42N8O6.C7H7Cl/c1-50-26-5-7-30-28(18-26)23(19-40-30)10-14-39-35(48)31(15-22-8-12-38-13-9-22)44-34(47)21-42-36(49)32(43-33(46)3-2-11-37)16-24-20-41-29-6-4-25(45)17-27(24)29;1-6-2-4-7(8)5-3-6/h4-9,12-13,17-20,31-32,40-41,45H,2-3,10-11,14-16,21,37H2,1H3,(H,39,48)(H,42,49)(H,43,46)(H,44,47);2-5H,1H3/t31-,32-;/m0./s1.
What are the key properties of 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene?
4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene has a molecular weight of 809.37 g/mol, XLogP of 4.38, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene is sourced from PubChem (CID 145181551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).