(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C31H30N6O8S — CID 59995271

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(NS(C)(=O)=O)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C31H30N6O8S/c1-37(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-18(12-29(22,34)13-31(25,30)35)16(8-11-19(20)38)7-4-15-5-9-17(10-6-15)36-46(3,44)45/h5-6,8-11,25,36,38-39,41H,12-13,34-35H2,1-3H3,(H2,33,43)/t25-,29-,30+,31-/m1/s1
InChIKeyOFXJWNLOFQXAET-QIKYYPRYSA-N
MW646.68 g/mol
LogP-0.32
Rot. Bonds4

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995271) has the molecular formula C31H30N6O8S and a molecular weight of 646.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995271
Molecular FormulaC31H30N6O8S
Molecular Weight646.68 g/mol
Exact Mass646.18
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(NS(C)(=O)=O)cc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C31H30N6O8S/c1-37(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-18(12-29(22,34)13-31(25,30)35)16(8-11-19(20)38)7-4-15-5-9-17(10-6-15)36-46(3,44)45/h5-6,8-11,25,36,38-39,41H,12-13,34-35H2,1-3H3,(H2,33,43)/t25-,29-,30+,31-/m1/s1
InChIKeyOFXJWNLOFQXAET-QIKYYPRYSA-N
XLogP-0.32
TPSA263.16 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506215
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995291
(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995505
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995354
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995192
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995273
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995469
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995374
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
(1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile
CID 59995206

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995271) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(C#Cc5ccc(NS(C)(=O)=O)cc5)c4C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is OFXJWNLOFQXAET-QIKYYPRYSA-N. The full InChI is InChI=1S/C31H30N6O8S/c1-37(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-18(12-29(22,34)13-31(25,30)35)16(8-11-19(20)38)7-4-15-5-9-17(10-6-15)36-46(3,44)45/h5-6,8-11,25,36,38-39,41H,12-13,34-35H2,1-3H3,(H2,33,43)/t25-,29-,30+,31-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 646.68 g/mol, XLogP of -0.32, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).