2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate

C28H38N4O9 — CID 91547701

About 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate

2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate (PubChem CID 91547701) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate
• PubChem CID: 91547701
• Molecular Formula: C28H38N4O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate
• SMILES: CC(C)COC(=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)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C28H38N4O9/c1-11(2)10-41-27(39)30-15-9-16(31(3)4)13-7-12-8-14-20(32(5)6)23(35)19(26(29)38)25(37)28(14,40)24(36)17(12)22(34)18(13)21(15)33/h9,11-12,14,17,19-20,23,33,35,40H,7-8,10H2,1-6H3,(H2,29,38)(H,30,39)/t12-,14-,17?,19?,20-,23?,28-/m1/s1
• InChIKey: JTNBXWILXXRJEJ-UKLAPFTNSA-N
• XLogP: -0.07
• TPSA: 199.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate (CID 91547701) is 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate is CC(C)COC(=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)[C@H]3C[C@H]1C2.

What is the InChIKey of 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate?

The InChIKey is JTNBXWILXXRJEJ-UKLAPFTNSA-N. The full InChI is InChI=1S/C28H38N4O9/c1-11(2)10-41-27(39)30-15-9-16(31(3)4)13-7-12-8-14-20(32(5)6)23(35)19(26(29)38)25(37)28(14,40)24(36)17(12)22(34)18(13)21(15)33/h9,11-12,14,17,19-20,23,33,35,40H,7-8,10H2,1-6H3,(H2,29,38)(H,30,39)/t12-,14-,17?,19?,20-,23?,28-/m1/s1.

What are the key properties of 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate?

2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate has a molecular weight of 574.63 g/mol, XLogP of -0.07, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 91547701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).