(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

C54H73N5O21 — CID 155512074

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C54H73N5O21/c1-28-46(67)33(24-41(79-28)80-35-26-54(77,36(61)27-60)25-30-43(35)50(71)45-44(48(30)69)47(68)29-14-13-16-34(78-2)42(29)49(45)70)57-39(64)20-19-38(63)56-22-11-8-6-4-3-5-7-9-17-37(62)55-23-12-10-15-31(51(72)73)58-53(76)59-32(52(74)75)18-21-40(65)66/h13-14,16,28,31-33,35,41,46,60,67,69,71,77H,3-12,15,17-27H2,1-2H3,(H,55,62)(H,56,63)(H,57,64)(H,65,66)(H,72,73)(H,74,75)(H2,58,59,76)/t28-,31-,32-,33-,35-,41-,46+,54-/m0/s1
InChIKeyJQCWCNYGDOACGZ-WTUSBNOYSA-N
MW1128.19 g/mol
LogP1.92
Rot. Bonds32

About (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 155512074) has the molecular formula C54H73N5O21 and a molecular weight of 1128.19 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID155512074
Molecular FormulaC54H73N5O21
Molecular Weight1128.19 g/mol
Exact Mass1127.48
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C54H73N5O21/c1-28-46(67)33(24-41(79-28)80-35-26-54(77,36(61)27-60)25-30-43(35)50(71)45-44(48(30)69)47(68)29-14-13-16-34(78-2)42(29)49(45)70)57-39(64)20-19-38(63)56-22-11-8-6-4-3-5-7-9-17-37(62)55-23-12-10-15-31(51(72)73)58-53(76)59-32(52(74)75)18-21-40(65)66/h13-14,16,28,31-33,35,41,46,60,67,69,71,77H,3-12,15,17-27H2,1-2H3,(H,55,62)(H,56,63)(H,57,64)(H,65,66)(H,72,73)(H,74,75)(H2,58,59,76)/t28-,31-,32-,33-,35-,41-,46+,54-/m0/s1
InChIKeyJQCWCNYGDOACGZ-WTUSBNOYSA-N
XLogP1.92
TPSA420.38 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.19
LogP ≤ 51.92
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

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 (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

4-[[(3S,4R)-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-oxobutanoic acid
CID 155624542
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
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]butanamide
CID 164841748
N-[(2S,3S,4S)-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-oxohexanamide
CID 155711049
3-(2,5-dioxopyrrol-1-yl)-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]propanamide
CID 118154724
4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanehydrazonoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 88990312
2,3-bis[[[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]oxy]butanedioic acid
CID 174960668
N-[(2S,3R,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]acetamide
CID 23630405
[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]sulfamic acid
CID 70405711
2-amino-N-[2-[[2-[[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]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266
[(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(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-oxobutyl]carbamate
CID 46894155
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 155512074) is (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid 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](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H](O)[C@H](C)O1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is JQCWCNYGDOACGZ-WTUSBNOYSA-N. The full InChI is InChI=1S/C54H73N5O21/c1-28-46(67)33(24-41(79-28)80-35-26-54(77,36(61)27-60)25-30-43(35)50(71)45-44(48(30)69)47(68)29-14-13-16-34(78-2)42(29)49(45)70)57-39(64)20-19-38(63)56-22-11-8-6-4-3-5-7-9-17-37(62)55-23-12-10-15-31(51(72)73)58-53(76)59-32(52(74)75)18-21-40(65)66/h13-14,16,28,31-33,35,41,46,60,67,69,71,77H,3-12,15,17-27H2,1-2H3,(H,55,62)(H,56,63)(H,57,64)(H,65,66)(H,72,73)(H,74,75)(H2,58,59,76)/t28-,31-,32-,33-,35-,41-,46+,54-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1128.19 g/mol, XLogP of 1.92, 32 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(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-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155512074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).