(4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid

C27H32N4O11 — CID 146030464

About (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid

(4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid (PubChem CID 146030464) has the molecular formula C27H32N4O11 and a molecular weight of 588.57 g/mol. Its IUPAC name is (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid
• PubChem CID: 146030464
• Molecular Formula: C27H32N4O11
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.21
• IUPAC Name: (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid
• SMILES: C[C@H]1c2ccc(NC(=O)[C@@H](N)CCC(=O)O)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
• InChI: InChI=1S/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34-36,39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/t8-,10-,13?,17?,18-,21?,27-/m0/s1
• InChIKey: CGUZJQSUYBZNQT-ONJYKYLCSA-N
• XLogP: -1.37
• TPSA: 274.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid (CID 146030464) is (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid is C[C@H]1c2ccc(NC(=O)[C@@H](N)CCC(=O)O)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.

What is the InChIKey of (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid?

The InChIKey is CGUZJQSUYBZNQT-ONJYKYLCSA-N. The full InChI is InChI=1S/C27H32N4O11/c1-8-9-4-6-11(30-26(41)10(28)5-7-12(32)33)19(34)14(9)20(35)15-13(8)21(36)17-18(31(2)3)22(37)16(25(29)40)24(39)27(17,42)23(15)38/h4,6,8,10,13,17-18,21,34-36,39,42H,5,7,28H2,1-3H3,(H2,29,40)(H,30,41)(H,32,33)/t8-,10-,13?,17?,18-,21?,27-/m0/s1.

What are the key properties of (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid?

(4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid has a molecular weight of 588.57 g/mol, XLogP of -1.37, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 146030464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).