(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

C44H53IN6O13 — CID 171818157

IUPAC(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
SMILESCCC(C)(I)C1CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC2CN(CC3CN(C(=O)[C@]4(O)Cc5c(O)c6c(c(O)c5[C@@H](O)C4)C(=O)c4c(OC)cccc4C6=O)C3)C2)C1=O
InChIInChI=1S/C44H53IN6O13/c1-6-43(4,45)26-12-30(54)51(41(26)61)11-10-29(53)46-20(2)39(59)47-21(3)40(60)48-23-18-49(19-23)15-22-16-50(17-22)42(62)44(63)13-25-31(27(52)14-44)37(57)34-33(36(25)56)35(55)24-8-7-9-28(64-5)32(24)38(34)58/h7-9,20-23,26-27,52,56-57,63H,6,10-19H2,1-5H3,(H,46,53)(H,47,59)(H,48,60)/t20-,21-,26?,27-,43?,44-/m0/s1
InChIKeyFOXAGOPKSQBSLF-WBWGDREFSA-N
MW1000.84 g/mol
LogP0.23
Rot. Bonds14

About (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

(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 (PubChem CID 171818157) has the molecular formula C44H53IN6O13 and a molecular weight of 1000.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171818157
Molecular FormulaC44H53IN6O13
Molecular Weight1000.84 g/mol
Exact Mass1000.27
IUPAC Name(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
SMILESCCC(C)(I)C1CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC2CN(CC3CN(C(=O)[C@]4(O)Cc5c(O)c6c(c(O)c5[C@@H](O)C4)C(=O)c4c(OC)cccc4C6=O)C3)C2)C1=O
InChIInChI=1S/C44H53IN6O13/c1-6-43(4,45)26-12-30(54)51(41(26)61)11-10-29(53)46-20(2)39(59)47-21(3)40(60)48-23-18-49(19-23)15-22-16-50(17-22)42(62)44(63)13-25-31(27(52)14-44)37(57)34-33(36(25)56)35(55)24-8-7-9-28(64-5)32(24)38(34)58/h7-9,20-23,26-27,52,56-57,63H,6,10-19H2,1-5H3,(H,46,53)(H,47,59)(H,48,60)/t20-,21-,26?,27-,43?,44-/m0/s1
InChIKeyFOXAGOPKSQBSLF-WBWGDREFSA-N
XLogP0.23
TPSA272.52 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.84
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 54242132
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54310816
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
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,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
[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
5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide
CID 171818240

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(I)C1CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC2CN(CC3CN(C(=O)[C@]4(O)Cc5c(O)c6c(c(O)c5[C@@H](O)C4)C(=O)c4c(OC)cccc4C6=O)C3)C2)C1=O.
What is the InChIKey of (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?
The InChIKey is FOXAGOPKSQBSLF-WBWGDREFSA-N. The full InChI is InChI=1S/C44H53IN6O13/c1-6-43(4,45)26-12-30(54)51(41(26)61)11-10-29(53)46-20(2)39(59)47-21(3)40(60)48-23-18-49(19-23)15-22-16-50(17-22)42(62)44(63)13-25-31(27(52)14-44)37(57)34-33(36(25)56)35(55)24-8-7-9-28(64-5)32(24)38(34)58/h7-9,20-23,26-27,52,56-57,63H,6,10-19H2,1-5H3,(H,46,53)(H,47,59)(H,48,60)/t20-,21-,26?,27-,43?,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1000.84 g/mol, XLogP of 0.23, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171818157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).