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

C41H52N4O13 — CID 142028983

IUPAC1-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
SMILESCC1OC(O)CC(NC(=O)C2CCCN2C(=O)NC(=O)C(N)C2CCCCC2)C1O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3
InChIInChI=1S/C21H18O7.C20H34N4O6/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-11-17(26)13(10-15(25)30-11)22-18(27)14-8-5-9-24(14)20(29)23-19(28)16(21)12-6-3-2-4-7-12/h2-4,9,22,24,26H,5-8H2,1H3;11-17,25-26H,2-10,21H2,1H3,(H,22,27)(H,23,28,29)
InChIKeyCMHDNMQEPWVOOJ-UHFFFAOYSA-N
MW808.88 g/mol
LogP1.12
Rot. Bonds7

About 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

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 (PubChem CID 142028983) has the molecular formula C41H52N4O13 and a molecular weight of 808.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID142028983
Molecular FormulaC41H52N4O13
Molecular Weight808.88 g/mol
Exact Mass808.35
IUPAC Name1-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
SMILESCC1OC(O)CC(NC(=O)C2CCCN2C(=O)NC(=O)C(N)C2CCCCC2)C1O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3
InChIInChI=1S/C21H18O7.C20H34N4O6/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-11-17(26)13(10-15(25)30-11)22-18(27)14-8-5-9-24(14)20(29)23-19(28)16(21)12-6-3-2-4-7-12/h2-4,9,22,24,26H,5-8H2,1H3;11-17,25-26H,2-10,21H2,1H3,(H,22,27)(H,23,28,29)
InChIKeyCMHDNMQEPWVOOJ-UHFFFAOYSA-N
XLogP1.12
TPSA275.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
CID 172625505
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 144637420
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538508
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 70292630
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(O)CC(NC(=O)C2CCCN2C(=O)NC(=O)C(N)C2CCCCC2)C1O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3.
What is the InChIKey of 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?
The InChIKey is CMHDNMQEPWVOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7.C20H34N4O6/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-11-17(26)13(10-15(25)30-11)22-18(27)14-8-5-9-24(14)20(29)23-19(28)16(21)12-6-3-2-4-7-12/h2-4,9,22,24,26H,5-8H2,1H3;11-17,25-26H,2-10,21H2,1H3,(H,22,27)(H,23,28,29).
What are the key properties of 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?
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 has a molecular weight of 808.88 g/mol, XLogP of 1.12, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).