N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

C42H54N6O13S — CID 58262285

IUPACN-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILESC/N=C(\N)CCCSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O
InChIInChI=1S/C42H54N6O13S/c1-20-36(52)23(43)15-31(60-20)61-25-18-42(58,17-22-33(25)40(56)35-34(38(22)54)37(53)21-9-7-10-24(59-3)32(21)39(35)55)27(19-49)46-47-29(50)12-5-4-6-13-48-30(51)16-26(41(48)57)62-14-8-11-28(44)45-2/h7,9-10,20,23,25-26,31,36,49,52,54,56,58H,4-6,8,11-19,43H2,1-3H3,(H2,44,45)(H,47,50)/b46-27+/t20-,23-,25-,26?,31?,36+,42-/m0/s1
InChIKeySVOXHPDTGUKRNQ-BISDOAEWSA-N
MW882.99 g/mol
LogP1.09
Rot. Bonds17

About N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 58262285) has the molecular formula C42H54N6O13S and a molecular weight of 882.99 g/mol. Its IUPAC name is N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

Compound NameN-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
PubChem CID58262285
Molecular FormulaC42H54N6O13S
Molecular Weight882.99 g/mol
Exact Mass882.35
IUPAC NameN-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILESC/N=C(\N)CCCSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O
InChIInChI=1S/C42H54N6O13S/c1-20-36(52)23(43)15-31(60-20)61-25-18-42(58,17-22-33(25)40(56)35-34(38(22)54)37(53)21-9-7-10-24(59-3)32(21)39(35)55)27(19-49)46-47-29(50)12-5-4-6-13-48-30(51)16-26(41(48)57)62-14-8-11-28(44)45-2/h7,9-10,20,23,25-26,31,36,49,52,54,56,58H,4-6,8,11-19,43H2,1-3H3,(H2,44,45)(H,47,50)/b46-27+/t20-,23-,25-,26?,31?,36+,42-/m0/s1
InChIKeySVOXHPDTGUKRNQ-BISDOAEWSA-N
XLogP1.09
TPSA306.22 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.99
LogP ≤ 51.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide with MolForge

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Related Compounds

N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-oxobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 170052977
N-[(Z)-[1-[(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-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 25058411
N-[(E)-[1-[(2R,4R)-4-[(2S,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-hydroxyethylidene]amino]octanamide
CID 99655725
(Z)-N-[(E)-[1-[(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-hydroxyethylidene]amino]octadec-9-enamide
CID 46205397
4-[2-[1-[(2S,4S)-4-(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-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid
CID 170659545
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N-[(Z)-[1-[4-(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-hydroxyethylidene]amino]-4-oxopentanamide;4-[(2E)-2-[1-[4-(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-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid;ethane
CID 90758180
6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(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-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate
CID 90730113
N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide
CID 98528679
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 12-[(2E)-2-[1-[(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-hydroxyethylidene]hydrazinyl]-12-oxododecanoate;hydrochloride
CID 46206378
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The IUPAC name of N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 58262285) is N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.
What is the SMILES notation for N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The canonical SMILES for N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is C/N=C(\N)CCCSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O.
What is the InChIKey of N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The InChIKey is SVOXHPDTGUKRNQ-BISDOAEWSA-N. The full InChI is InChI=1S/C42H54N6O13S/c1-20-36(52)23(43)15-31(60-20)61-25-18-42(58,17-22-33(25)40(56)35-34(38(22)54)37(53)21-9-7-10-24(59-3)32(21)39(35)55)27(19-49)46-47-29(50)12-5-4-6-13-48-30(51)16-26(41(48)57)62-14-8-11-28(44)45-2/h7,9-10,20,23,25-26,31,36,49,52,54,56,58H,4-6,8,11-19,43H2,1-3H3,(H2,44,45)(H,47,50)/b46-27+/t20-,23-,25-,26?,31?,36+,42-/m0/s1.
What are the key properties of N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 882.99 g/mol, XLogP of 1.09, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2S,4S)-4-[(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-hydroxyethylidene]amino]-6-[3-(4-amino-4-methyliminobutyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 58262285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).