N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide

C49H58N6O17 — CID 91483890

IUPACN-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)CCCC(C)=NOCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(N)=O)C(O)C(C)O1
InChIInChI=1S/C49H58N6O17/c1-22(55-70-21-36(60)52-23(2)47(66)54-31(48(67)51-20-34(50)58)16-26-12-14-27(57)15-13-26)8-6-11-35(59)53-30-17-37(71-24(3)42(30)61)72-33-19-49(68,25(4)56)18-29-39(33)46(65)41-40(44(29)63)43(62)28-9-7-10-32(69-5)38(28)45(41)64/h7,9-10,12-15,23-24,30-31,33,37,42,57,61,63,65,68H,6,8,11,16-21H2,1-5H3,(H2,50,58)(H,51,67)(H,52,60)(H,53,59)(H,54,66)/t23-,24?,30?,31-,33-,37?,42?,49-/m0/s1
InChIKeyMDDRRBBTJDVZIV-POZZZIDTSA-N
MW1003.03 g/mol
LogP0.29
Rot. Bonds20

About N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide

N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide (PubChem CID 91483890) has the molecular formula C49H58N6O17 and a molecular weight of 1003.03 g/mol. Its IUPAC name is N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide.

Molecular Properties

Compound NameN-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide
PubChem CID91483890
Molecular FormulaC49H58N6O17
Molecular Weight1003.03 g/mol
Exact Mass1002.39
IUPAC NameN-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)CCCC(C)=NOCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(N)=O)C(O)C(C)O1
InChIInChI=1S/C49H58N6O17/c1-22(55-70-21-36(60)52-23(2)47(66)54-31(48(67)51-20-34(50)58)16-26-12-14-27(57)15-13-26)8-6-11-35(59)53-30-17-37(71-24(3)42(30)61)72-33-19-49(68,25(4)56)18-29-39(33)46(65)41-40(44(29)63)43(62)28-9-7-10-32(69-5)38(28)45(41)64/h7,9-10,12-15,23-24,30-31,33,37,42,57,61,63,65,68H,6,8,11,16-21H2,1-5H3,(H2,50,58)(H,51,67)(H,52,60)(H,53,59)(H,54,66)/t23-,24?,30?,31-,33-,37?,42?,49-/m0/s1
InChIKeyMDDRRBBTJDVZIV-POZZZIDTSA-N
XLogP0.29
TPSA361.13 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.03
LogP ≤ 50.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide with MolForge

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Related Compounds

(7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-oxohexanamide
CID 158909161
N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(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]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 10124587
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3,3-diaminopropanamide
CID 56987792
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]-2-oxoethyl]-3-phenylpropanamide
CID 11803715
1-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-(4-hydroxyphenyl)urea
CID 69440697
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2-oxopropanamide
CID 10984840
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]-4-oxopentanamide
CID 71695794
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 10284593
[4-[[4-amino-2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]propanoylamino]propanoylamino]-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 130446182
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
2-[[6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxy]ethanesulfinate;argon
CID 159739300
(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,6-diaminohexanamide
CID 99657971

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide?
The IUPAC name of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide (CID 91483890) is N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide.
What is the SMILES notation for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide?
The canonical SMILES for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)CCCC(C)=NOCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(N)=O)C(O)C(C)O1.
What is the InChIKey of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide?
The InChIKey is MDDRRBBTJDVZIV-POZZZIDTSA-N. The full InChI is InChI=1S/C49H58N6O17/c1-22(55-70-21-36(60)52-23(2)47(66)54-31(48(67)51-20-34(50)58)16-26-12-14-27(57)15-13-26)8-6-11-35(59)53-30-17-37(71-24(3)42(30)61)72-33-19-49(68,25(4)56)18-29-39(33)46(65)41-40(44(29)63)43(62)28-9-7-10-32(69-5)38(28)45(41)64/h7,9-10,12-15,23-24,30-31,33,37,42,57,61,63,65,68H,6,8,11,16-21H2,1-5H3,(H2,50,58)(H,51,67)(H,52,60)(H,53,59)(H,54,66)/t23-,24?,30?,31-,33-,37?,42?,49-/m0/s1.
What are the key properties of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide?
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide has a molecular weight of 1003.03 g/mol, XLogP of 0.29, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-5-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]iminohexanamide is sourced from PubChem (CID 91483890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).