N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide

C41H45N7O11S — CID 172565736

IUPACN-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(SC)n1)CC3
InChIInChI=1S/C41H45N7O11S/c1-59-27-9-3-6-23-32(27)38(55)34-33(36(23)53)37(54)24-18-21(11-12-22(24)35(34)52)39(56)43-15-16-44-41(58)26-8-5-17-48(26)31(51)20-46-29(50)19-45-28(49)13-14-42-40(57)25-7-4-10-30(47-25)60-2/h3-4,6-7,9-10,21,26,52,54H,5,8,11-20H2,1-2H3,(H,42,57)(H,43,56)(H,44,58)(H,45,49)(H,46,50)/t21?,26-/m0/s1
InChIKeyQHPGLSMHVWAJGC-UQTORGHUSA-N
MW843.92 g/mol
LogP0.38
Rot. Bonds15

About N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide

N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide (PubChem CID 172565736) has the molecular formula C41H45N7O11S and a molecular weight of 843.92 g/mol. Its IUPAC name is N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
PubChem CID172565736
Molecular FormulaC41H45N7O11S
Molecular Weight843.92 g/mol
Exact Mass843.29
IUPAC NameN-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(SC)n1)CC3
InChIInChI=1S/C41H45N7O11S/c1-59-27-9-3-6-23-32(27)38(55)34-33(36(23)53)37(54)24-18-21(11-12-22(24)35(34)52)39(56)43-15-16-44-41(58)26-8-5-17-48(26)31(51)20-46-29(50)19-45-28(49)13-14-42-40(57)25-7-4-10-30(47-25)60-2/h3-4,6-7,9-10,21,26,52,54H,5,8,11-20H2,1-2H3,(H,42,57)(H,43,56)(H,44,58)(H,45,49)(H,46,50)/t21?,26-/m0/s1
InChIKeyQHPGLSMHVWAJGC-UQTORGHUSA-N
XLogP0.38
TPSA262.53 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.92
LogP ≤ 50.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide
CID 172565843
N-(2-formamidoethyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol;N-[3-[[2-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfonylpyridine-2-carboxamide
CID 171818305
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
N-(2-amino-3,3,3-trifluoropropyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538472
6,11-dihydroxy-1-methoxy-8-(piperazine-1-carbonyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 171538463
6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene
CID 142028995
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
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
1-N-(2-amino-2-cyclohexylacetyl)-2-N-(3,6-dihydroxy-2-methyloxan-4-yl)pyrrolidine-1,2-dicarboxamide;6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142028983
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213
N-[(1-aminocyclopropyl)methyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 171538601

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide?
The IUPAC name of N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide (CID 172565736) is N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(SC)n1)CC3.
What is the InChIKey of N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide?
The InChIKey is QHPGLSMHVWAJGC-UQTORGHUSA-N. The full InChI is InChI=1S/C41H45N7O11S/c1-59-27-9-3-6-23-32(27)38(55)34-33(36(23)53)37(54)24-18-21(11-12-22(24)35(34)52)39(56)43-15-16-44-41(58)26-8-5-17-48(26)31(51)20-46-29(50)19-45-28(49)13-14-42-40(57)25-7-4-10-30(47-25)60-2/h3-4,6-7,9-10,21,26,52,54H,5,8,11-20H2,1-2H3,(H,42,57)(H,43,56)(H,44,58)(H,45,49)(H,46,50)/t21?,26-/m0/s1.
What are the key properties of N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide?
N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide has a molecular weight of 843.92 g/mol, XLogP of 0.38, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 172565736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).