(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide

C51H63N7O17 — CID 171818199

IUPAC(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N1CC(C(C2CN([C@H]4CCO[C@@H](C)[C@H]4O)C[C@@H](OC)O2)N2CC(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)C=CC4=O)C2)C1)C[C@@H]3O
InChIInChI=1S/C51H63N7O17/c1-23(52-34(60)11-13-58-35(61)9-10-36(58)62)48(68)53-24(2)49(69)54-27-19-56(20-27)42(33-21-55(22-37(73-5)75-33)30-12-14-74-25(3)43(30)63)26-17-57(18-26)50(70)51(71)15-29-38(31(59)16-51)46(66)41-40(45(29)65)44(64)28-7-6-8-32(72-4)39(28)47(41)67/h6-10,23-27,30-31,33,37,42-43,59,63,65-66,71H,11-22H2,1-5H3,(H,52,60)(H,53,68)(H,54,69)/t23-,24-,25-,30-,31-,33?,37-,42?,43+,51-/m0/s1
InChIKeyXOMMEVJTPDKBQV-VGHVFQGKSA-N
MW1046.10 g/mol
LogP-2.24
Rot. Bonds15

About (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 171818199) has the molecular formula C51H63N7O17 and a molecular weight of 1046.10 g/mol. Its IUPAC name is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID171818199
Molecular FormulaC51H63N7O17
Molecular Weight1046.10 g/mol
Exact Mass1045.43
IUPAC Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N1CC(C(C2CN([C@H]4CCO[C@@H](C)[C@H]4O)C[C@@H](OC)O2)N2CC(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)C=CC4=O)C2)C1)C[C@@H]3O
InChIInChI=1S/C51H63N7O17/c1-23(52-34(60)11-13-58-35(61)9-10-36(58)62)48(68)53-24(2)49(69)54-27-19-56(20-27)42(33-21-55(22-37(73-5)75-33)30-12-14-74-25(3)43(30)63)26-17-57(18-26)50(70)51(71)15-29-38(31(59)16-51)46(66)41-40(45(29)65)44(64)28-7-6-8-32(72-4)39(28)47(41)67/h6-10,23-27,30-31,33,37,42-43,59,63,65-66,71H,11-22H2,1-5H3,(H,52,60)(H,53,68)(H,54,69)/t23-,24-,25-,30-,31-,33?,37-,42?,43+,51-/m0/s1
InChIKeyXOMMEVJTPDKBQV-VGHVFQGKSA-N
XLogP-2.24
TPSA323.68 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.10
LogP ≤ 5-2.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 166149916
N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane
CID 170636704
(2S)-2-[3-[3-(2-iodobutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-[(2S)-1-oxo-1-[[1-[[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]propan-2-yl]propanamide
CID 171818157
3-(2,5-dioxopyrrol-1-yl)-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]propanamide
CID 118154724
(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171818123
(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 129054611
N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine
CID 171818238
[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 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 155040407
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]butanamide
CID 164841748
[4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl 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 159805411
(7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166149921
4-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[4-[[(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]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 155040021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide (CID 171818199) is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N1CC(C(C2CN([C@H]4CCO[C@@H](C)[C@H]4O)C[C@@H](OC)O2)N2CC(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)C=CC4=O)C2)C1)C[C@@H]3O.
What is the InChIKey of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is XOMMEVJTPDKBQV-VGHVFQGKSA-N. The full InChI is InChI=1S/C51H63N7O17/c1-23(52-34(60)11-13-58-35(61)9-10-36(58)62)48(68)53-24(2)49(69)54-27-19-56(20-27)42(33-21-55(22-37(73-5)75-33)30-12-14-74-25(3)43(30)63)26-17-57(18-26)50(70)51(71)15-29-38(31(59)16-51)46(66)41-40(45(29)65)44(64)28-7-6-8-32(72-4)39(28)47(41)67/h6-10,23-27,30-31,33,37,42-43,59,63,65-66,71H,11-22H2,1-5H3,(H,52,60)(H,53,68)(H,54,69)/t23-,24-,25-,30-,31-,33?,37-,42?,43+,51-/m0/s1.
What are the key properties of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 1046.10 g/mol, XLogP of -2.24, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 171818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).