tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate

C32H44N6O10 — CID 56959082

About tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate

tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate (PubChem CID 56959082) has the molecular formula C32H44N6O10 and a molecular weight of 672.74 g/mol. Its IUPAC name is tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate
• PubChem CID: 56959082
• Molecular Formula: C32H44N6O10
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.31
• IUPAC Name: tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate
• SMILES: CN(C)CC(=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]3[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C2
• InChI: InChI=1S/C32H44N6O10/c1-31(2,3)48-30(46)35-22-14-10-13-16(37(6)7)11-15(34-17(39)12-36(4)5)24(40)18(13)25(41)19(14)27(43)32(47)21(22)23(38(8)9)26(42)20(28(32)44)29(33)45/h11,14,19-23,40,47H,10,12H2,1-9H3,(H2,33,45)(H,34,39)(H,35,46)/t14-,19?,20?,21+,22+,23+,32+/m1/s1
• InChIKey: RWLQEKCKGUCIRX-RMRBKXJBSA-N
• XLogP: -1.06
• TPSA: 228.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate (CID 56959082) is tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate is CN(C)CC(=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]3[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C2.

What is the InChIKey of tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate?

The InChIKey is RWLQEKCKGUCIRX-RMRBKXJBSA-N. The full InChI is InChI=1S/C32H44N6O10/c1-31(2,3)48-30(46)35-22-14-10-13-16(37(6)7)11-15(34-17(39)12-36(4)5)24(40)18(13)25(41)19(14)27(43)32(47)21(22)23(38(8)9)26(42)20(28(32)44)29(33)45/h11,14,19-23,40,47H,10,12H2,1-9H3,(H2,33,45)(H,34,39)(H,35,46)/t14-,19?,20?,21+,22+,23+,32+/m1/s1.

What are the key properties of tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate?

tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate has a molecular weight of 672.74 g/mol, XLogP of -1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate is sourced from PubChem (CID 56959082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).