(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C40H48N4O18S2 — CID 155730831

IUPAC(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C40H48N4O18S2/c1-16-32(49)21(44-39(57)60-9-10-63-64-15-22(37(54)42-14-26(47)48)43-25(46)8-7-20(41)38(55)56)11-27(61-16)62-24-13-40(58,17(2)45)12-19-29(24)36(53)31-30(34(19)51)33(50)18-5-4-6-23(59-3)28(18)35(31)52/h4-6,16,20-22,24,27,32,49,51,53,58H,7-15,41H2,1-3H3,(H,42,54)(H,43,46)(H,44,57)(H,47,48)(H,55,56)/t16-,20-,21-,22?,24-,27-,32-,40-/m0/s1
InChIKeyHVCZEQROKIOVBZ-YDWMOLQXSA-N
MW936.97 g/mol
LogP0.06
Rot. Bonds19

About (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 155730831) has the molecular formula C40H48N4O18S2 and a molecular weight of 936.97 g/mol. Its IUPAC name is (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
PubChem CID155730831
Molecular FormulaC40H48N4O18S2
Molecular Weight936.97 g/mol
Exact Mass936.24
IUPAC Name(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C40H48N4O18S2/c1-16-32(49)21(44-39(57)60-9-10-63-64-15-22(37(54)42-14-26(47)48)43-25(46)8-7-20(41)38(55)56)11-27(61-16)62-24-13-40(58,17(2)45)12-19-29(24)36(53)31-30(34(19)51)33(50)18-5-4-6-23(59-3)28(18)35(31)52/h4-6,16,20-22,24,27,32,49,51,53,58H,7-15,41H2,1-3H3,(H,42,54)(H,43,46)(H,44,57)(H,47,48)(H,55,56)/t16-,20-,21-,22?,24-,27-,32-,40-/m0/s1
InChIKeyHVCZEQROKIOVBZ-YDWMOLQXSA-N
XLogP0.06
TPSA356.97 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.97
LogP ≤ 50.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid with MolForge

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Related Compounds

2-(methyldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 161376966
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3,3-diaminopropanamide
CID 56987792
2-[[6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethanesulfinate;argon
CID 159739300
8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
CID 153020676
(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,6-diaminohexanamide
CID 99657971
(2S)-2-[[5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418365
(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide
CID 99657975
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2-oxopropanamide
CID 10984840
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
[5-fluoro-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 70274772
4-[[(3S,4R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 155624542

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 155730831) is (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)[C@H](C)O1.
What is the InChIKey of (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The InChIKey is HVCZEQROKIOVBZ-YDWMOLQXSA-N. The full InChI is InChI=1S/C40H48N4O18S2/c1-16-32(49)21(44-39(57)60-9-10-63-64-15-22(37(54)42-14-26(47)48)43-25(46)8-7-20(41)38(55)56)11-27(61-16)62-24-13-40(58,17(2)45)12-19-29(24)36(53)31-30(34(19)51)33(50)18-5-4-6-23(59-3)28(18)35(31)52/h4-6,16,20-22,24,27,32,49,51,53,58H,7-15,41H2,1-3H3,(H,42,54)(H,43,46)(H,44,57)(H,47,48)(H,55,56)/t16-,20-,21-,22?,24-,27-,32-,40-/m0/s1.
What are the key properties of (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
(2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 936.97 g/mol, XLogP of 0.06, 19 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[3-[2-[[(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 155730831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).