(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide

C45H58N4O16 — CID 161032970

IUPAC(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)C(CC(C)C)NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1
InChIInChI=1S/C45H58N4O16/c1-18(2)10-26(49-44(61)23(13-32(47)54)12-27(51)20(4)48-43(60)19(3)46)28(52)11-22-14-33(64-21(5)38(22)55)65-30-16-45(62,31(53)17-50)15-25-35(30)42(59)37-36(40(25)57)39(56)24-8-7-9-29(63-6)34(24)41(37)58/h7-9,18-23,26,30,33,38,50,55,57,59,62H,10-17,46H2,1-6H3,(H2,47,54)(H,48,60)(H,49,61)/t19-,20-,21-,22-,23-,26?,30-,33-,38+,45-/m0/s1
InChIKeyYEWXPWMUKRTLKN-BVATYUNJSA-N
MW910.97 g/mol
LogP0.08
Rot. Bonds19

About (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide

(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide (PubChem CID 161032970) has the molecular formula C45H58N4O16 and a molecular weight of 910.97 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide
PubChem CID161032970
Molecular FormulaC45H58N4O16
Molecular Weight910.97 g/mol
Exact Mass910.38
IUPAC Name(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)C(CC(C)C)NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1
InChIInChI=1S/C45H58N4O16/c1-18(2)10-26(49-44(61)23(13-32(47)54)12-27(51)20(4)48-43(60)19(3)46)28(52)11-22-14-33(64-21(5)38(22)55)65-30-16-45(62,31(53)17-50)15-25-35(30)42(59)37-36(40(25)57)39(56)24-8-7-9-29(63-6)34(24)41(37)58/h7-9,18-23,26,30,33,38,50,55,57,59,62H,10-17,46H2,1-6H3,(H2,47,54)(H,48,60)(H,49,61)/t19-,20-,21-,22-,23-,26?,30-,33-,38+,45-/m0/s1
InChIKeyYEWXPWMUKRTLKN-BVATYUNJSA-N
XLogP0.08
TPSA341.50 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 50.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide with MolForge

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Related Compounds

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 160770402
(7S,9S)-7-[(2S)-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 59360012
(7R,9R)-7-[(4S,5S,6S)-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 121459604
(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
(7S,9S)-7-[(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 146981399
(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)-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;methane
CID 158554486
(7S,9S)-7-[(2R,4R,5R)-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;hydrochloride
CID 123134690
(7S,9S)-7-[(2R,4S,5S,6S)-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;iron(3+)
CID 10257992
(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(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]butanediamide
CID 129054611
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 165025687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide?
The IUPAC name of (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide (CID 161032970) is (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(=O)C(CC(C)C)NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1.
What is the InChIKey of (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide?
The InChIKey is YEWXPWMUKRTLKN-BVATYUNJSA-N. The full InChI is InChI=1S/C45H58N4O16/c1-18(2)10-26(49-44(61)23(13-32(47)54)12-27(51)20(4)48-43(60)19(3)46)28(52)11-22-14-33(64-21(5)38(22)55)65-30-16-45(62,31(53)17-50)15-25-35(30)42(59)37-36(40(25)57)39(56)24-8-7-9-29(63-6)34(24)41(37)58/h7-9,18-23,26,30,33,38,50,55,57,59,62H,10-17,46H2,1-6H3,(H2,47,54)(H,48,60)(H,49,61)/t19-,20-,21-,22-,23-,26?,30-,33-,38+,45-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide?
(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide has a molecular weight of 910.97 g/mol, XLogP of 0.08, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,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]-5-methyl-2-oxohexan-3-yl]butanediamide is sourced from PubChem (CID 161032970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).