N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide

C50H56N6O18 — CID 91112684

IUPACN,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](NCCNC(=O)CCCCC(=O)NCCN[C@@H]4C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C6C(=O)c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]21
InChIInChI=1S/C50H56N6O18/c1-47(71)19-7-5-9-25(57)29(19)37(61)31-21(47)17-23-35(39(63)33(45(51)69)43(67)49(23,73)41(31)65)55-15-13-53-27(59)11-3-4-12-28(60)54-14-16-56-36-24-18-22-32(38(62)30-20(48(22,2)72)8-6-10-26(30)58)42(66)50(24,74)44(68)34(40(36)64)46(52)70/h5-10,21-24,31-36,55-58,71-74H,3-4,11-18H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,59)(H,54,60)/t21-,22-,23-,24-,31?,32?,33?,34?,35-,36-,47+,48+,49-,50-/m0/s1
InChIKeyQFTLDMYUFVZCIJ-VHLDCYAGSA-N
MW1029.02 g/mol
LogP-4.07
Rot. Bonds15

About N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide

N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide (PubChem CID 91112684) has the molecular formula C50H56N6O18 and a molecular weight of 1029.02 g/mol. Its IUPAC name is N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
PubChem CID91112684
Molecular FormulaC50H56N6O18
Molecular Weight1029.02 g/mol
Exact Mass1028.37
IUPAC NameN,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](NCCNC(=O)CCCCC(=O)NCCN[C@@H]4C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C6C(=O)c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]21
InChIInChI=1S/C50H56N6O18/c1-47(71)19-7-5-9-25(57)29(19)37(61)31-21(47)17-23-35(39(63)33(45(51)69)43(67)49(23,73)41(31)65)55-15-13-53-27(59)11-3-4-12-28(60)54-14-16-56-36-24-18-22-32(38(62)30-20(48(22,2)72)8-6-10-26(30)58)42(66)50(24,74)44(68)34(40(36)64)46(52)70/h5-10,21-24,31-36,55-58,71-74H,3-4,11-18H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,59)(H,54,60)/t21-,22-,23-,24-,31?,32?,33?,34?,35-,36-,47+,48+,49-,50-/m0/s1
InChIKeyQFTLDMYUFVZCIJ-VHLDCYAGSA-N
XLogP-4.07
TPSA426.38 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.02
LogP ≤ 5-4.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide with MolForge

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Related Compounds

6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91391370
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660
[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
CID 123669715
N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide
CID 59063906
(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91344738
(4R,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-4-(2-hydroxyethylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123519659
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91551899
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91410094
9-amino-4-(3-chloropropylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123631082

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide?
The IUPAC name of N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide (CID 91112684) is N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide.
What is the SMILES notation for N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide?
The canonical SMILES for N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide is C[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](NCCNC(=O)CCCCC(=O)NCCN[C@@H]4C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C6C(=O)c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]21.
What is the InChIKey of N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide?
The InChIKey is QFTLDMYUFVZCIJ-VHLDCYAGSA-N. The full InChI is InChI=1S/C50H56N6O18/c1-47(71)19-7-5-9-25(57)29(19)37(61)31-21(47)17-23-35(39(63)33(45(51)69)43(67)49(23,73)41(31)65)55-15-13-53-27(59)11-3-4-12-28(60)54-14-16-56-36-24-18-22-32(38(62)30-20(48(22,2)72)8-6-10-26(30)58)42(66)50(24,74)44(68)34(40(36)64)46(52)70/h5-10,21-24,31-36,55-58,71-74H,3-4,11-18H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,59)(H,54,60)/t21-,22-,23-,24-,31?,32?,33?,34?,35-,36-,47+,48+,49-,50-/m0/s1.
What are the key properties of N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide?
N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide has a molecular weight of 1029.02 g/mol, XLogP of -4.07, 15 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide is sourced from PubChem (CID 91112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).