(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide

C43H46ClN7O6 — CID 140868944

IUPAC(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide
SMILESCCC(C(N)=O)[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C43H46ClN7O6/c1-3-32(40(45)53)35(20-28-24-49-36-10-8-30(52)21-33(28)36)41(54)50-39(18-25-4-6-29(44)7-5-25)43(56)51-38(19-26-12-15-46-16-13-26)42(55)47-17-14-27-23-48-37-11-9-31(57-2)22-34(27)37/h4-13,15-16,21-24,32,35,38-39,48-49,52H,3,14,17-20H2,1-2H3,(H2,45,53)(H,47,55)(H,50,54)(H,51,56)/t32?,35-,38-,39-/m0/s1
InChIKeyUAWUSUZQZBLWEX-BPLZAZFFSA-N
MW792.34 g/mol
LogP4.90
Rot. Bonds18

About (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide

(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide (PubChem CID 140868944) has the molecular formula C43H46ClN7O6 and a molecular weight of 792.34 g/mol. Its IUPAC name is (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide.

Molecular Properties

Compound Name(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide
PubChem CID140868944
Molecular FormulaC43H46ClN7O6
Molecular Weight792.34 g/mol
Exact Mass791.32
IUPAC Name(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide
SMILESCCC(C(N)=O)[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C43H46ClN7O6/c1-3-32(40(45)53)35(20-28-24-49-36-10-8-30(52)21-33(28)36)41(54)50-39(18-25-4-6-29(44)7-5-25)43(56)51-38(19-26-12-15-46-16-13-26)42(55)47-17-14-27-23-48-37-11-9-31(57-2)22-34(27)37/h4-13,15-16,21-24,32,35,38-39,48-49,52H,3,14,17-20H2,1-2H3,(H2,45,53)(H,47,55)(H,50,54)(H,51,56)/t32?,35-,38-,39-/m0/s1
InChIKeyUAWUSUZQZBLWEX-BPLZAZFFSA-N
XLogP4.90
TPSA204.32 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.34
LogP ≤ 54.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide 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
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
Indomethacin-amide derivative, 20
CID 4295
Indomethacin-amide derivative, 14
CID 4963667
Indomethacin-amide derivative, 15
CID 42618094
N alpha-amidino-Tyr(Me)-Pro-Trp-p-Cl-Phe-NH2
CID 44428304
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661594

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide?
The IUPAC name of (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide (CID 140868944) is (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide.
What is the SMILES notation for (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide?
The canonical SMILES for (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide is CCC(C(N)=O)[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1c[nH]c2ccc(OC)cc12.
What is the InChIKey of (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide?
The InChIKey is UAWUSUZQZBLWEX-BPLZAZFFSA-N. The full InChI is InChI=1S/C43H46ClN7O6/c1-3-32(40(45)53)35(20-28-24-49-36-10-8-30(52)21-33(28)36)41(54)50-39(18-25-4-6-29(44)7-5-25)43(56)51-38(19-26-12-15-46-16-13-26)42(55)47-17-14-27-23-48-37-11-9-31(57-2)22-34(27)37/h4-13,15-16,21-24,32,35,38-39,48-49,52H,3,14,17-20H2,1-2H3,(H2,45,53)(H,47,55)(H,50,54)(H,51,56)/t32?,35-,38-,39-/m0/s1.
What are the key properties of (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide?
(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide has a molecular weight of 792.34 g/mol, XLogP of 4.90, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide is sourced from PubChem (CID 140868944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).