(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H39N5O8 — CID 54713424

IUPAC(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C29H39N5O8/c1-6-7-8-31-12-18(35)32-16-11-17(33(2)3)14-9-13-10-15-22(34(4)5)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,31,36-37,40,42H,6-10,12H2,1-5H3,(H2,30,41)(H,32,35)/t13?,15?,22-,29-/m0/s1
InChIKeyQLNWICRHICRUDQ-MELQAVIYSA-N
MW585.66 g/mol
LogP0.36
Rot. Bonds9

About (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54713424) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54713424
Molecular FormulaC29H39N5O8
Molecular Weight585.66 g/mol
Exact Mass585.28
IUPAC Name(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C29H39N5O8/c1-6-7-8-31-12-18(35)32-16-11-17(33(2)3)14-9-13-10-15-22(34(4)5)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,31,36-37,40,42H,6-10,12H2,1-5H3,(H2,30,41)(H,32,35)/t13?,15?,22-,29-/m0/s1
InChIKeyQLNWICRHICRUDQ-MELQAVIYSA-N
XLogP0.36
TPSA205.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54713424) is (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QLNWICRHICRUDQ-MELQAVIYSA-N. The full InChI is InChI=1S/C29H39N5O8/c1-6-7-8-31-12-18(35)32-16-11-17(33(2)3)14-9-13-10-15-22(34(4)5)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,31,36-37,40,42H,6-10,12H2,1-5H3,(H2,30,41)(H,32,35)/t13?,15?,22-,29-/m0/s1.
What are the key properties of (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 0.36, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[[2-(butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54713424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).