(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide

C45H49ClN6O6 — CID 158161437

IUPAC(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
SMILESCOc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C45H49ClN6O6/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57)/t31-,40+,41+/m1/s1
InChIKeyVNQGSPBUAGNDIV-DETMRDJISA-N
MW805.38 g/mol
LogP6.32
Rot. Bonds21

About (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide

(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide (PubChem CID 158161437) has the molecular formula C45H49ClN6O6 and a molecular weight of 805.38 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
PubChem CID158161437
Molecular FormulaC45H49ClN6O6
Molecular Weight805.38 g/mol
Exact Mass804.34
IUPAC Name(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
SMILESCOc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C45H49ClN6O6/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57)/t31-,40+,41+/m1/s1
InChIKeyVNQGSPBUAGNDIV-DETMRDJISA-N
XLogP6.32
TPSA192.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.38
LogP ≤ 56.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide 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
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
Indomethacin-amide derivative, 18
CID 42618096
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
deamino-Dab-Trp(5-OH)-Phe(4-Cl)-4Pal-D-Trp-NH2
CID 122661596

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?
The IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide (CID 158161437) is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?
The canonical SMILES for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide is COc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?
The InChIKey is VNQGSPBUAGNDIV-DETMRDJISA-N. The full InChI is InChI=1S/C45H49ClN6O6/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57)/t31-,40+,41+/m1/s1.
What are the key properties of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?
(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide has a molecular weight of 805.38 g/mol, XLogP of 6.32, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 158161437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).