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

C32H37N5O8 — CID 54726348

IUPAC(4S,12aR)-9-[[2-(benzylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)CNCc2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C32H37N5O8/c1-36(2)20-12-19(35-21(38)14-34-13-15-8-6-5-7-9-15)26(39)23-17(20)10-16-11-18-25(37(3)4)28(41)24(31(33)44)30(43)32(18,45)29(42)22(16)27(23)40/h5-9,12,16,18,25,34,39-40,43,45H,10-11,13-14H2,1-4H3,(H2,33,44)(H,35,38)/t16?,18?,25-,32-/m0/s1
InChIKeyZLXLTUCXNOYTGM-SRFGFSLGSA-N
MW619.68 g/mol
LogP0.76
Rot. Bonds8

About (4S,12aR)-9-[[2-(benzylamino)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-(benzylamino)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 54726348) has the molecular formula C32H37N5O8 and a molecular weight of 619.68 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-(benzylamino)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-(benzylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54726348
Molecular FormulaC32H37N5O8
Molecular Weight619.68 g/mol
Exact Mass619.26
IUPAC Name(4S,12aR)-9-[[2-(benzylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)CNCc2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C32H37N5O8/c1-36(2)20-12-19(35-21(38)14-34-13-15-8-6-5-7-9-15)26(39)23-17(20)10-16-11-18-25(37(3)4)28(41)24(31(33)44)30(43)32(18,45)29(42)22(16)27(23)40/h5-9,12,16,18,25,34,39-40,43,45H,10-11,13-14H2,1-4H3,(H2,33,44)(H,35,38)/t16?,18?,25-,32-/m0/s1
InChIKeyZLXLTUCXNOYTGM-SRFGFSLGSA-N
XLogP0.76
TPSA205.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 50.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-(benzylamino)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-(benzylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54726348) is (4S,12aR)-9-[[2-(benzylamino)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-(benzylamino)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-(benzylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNCc2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,12aR)-9-[[2-(benzylamino)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 ZLXLTUCXNOYTGM-SRFGFSLGSA-N. The full InChI is InChI=1S/C32H37N5O8/c1-36(2)20-12-19(35-21(38)14-34-13-15-8-6-5-7-9-15)26(39)23-17(20)10-16-11-18-25(37(3)4)28(41)24(31(33)44)30(43)32(18,45)29(42)22(16)27(23)40/h5-9,12,16,18,25,34,39-40,43,45H,10-11,13-14H2,1-4H3,(H2,33,44)(H,35,38)/t16?,18?,25-,32-/m0/s1.
What are the key properties of (4S,12aR)-9-[[2-(benzylamino)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-(benzylamino)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 619.68 g/mol, XLogP of 0.76, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[[2-(benzylamino)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 54726348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).