tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate

C29H37N7O8 — CID 91002799

About tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate

tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate (PubChem CID 91002799) has the molecular formula C29H37N7O8 and a molecular weight of 611.66 g/mol. Its IUPAC name is tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate
• PubChem CID: 91002799
• Molecular Formula: C29H37N7O8
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.27
• IUPAC Name: tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate
• SMILES: CN(C)c1cc(NC(=O)OC(C)(C)C)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O
• InChI: InChI=1S/C29H37N7O8/c1-26(2,3)44-25(43)34-13-8-14(35(4)5)12-9-27(32)10-29(33)21(36(6)7)20(39)16(24(31)42)22(40)28(29,11-30)23(41)17(27)19(38)15(12)18(13)37/h8,16-17,21,37H,9-10,32-33H2,1-7H3,(H2,31,42)(H,34,43)/t16?,17?,21-,27-,28+,29-/m1/s1
• InChIKey: LZXUHCYTGNXWFB-QAIYHCMLSA-N
• XLogP: -0.78
• TPSA: 252.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	-0.78
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-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate (CID 91002799) is tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate is CN(C)c1cc(NC(=O)OC(C)(C)C)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O.

What is the InChIKey of tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate?

The InChIKey is LZXUHCYTGNXWFB-QAIYHCMLSA-N. The full InChI is InChI=1S/C29H37N7O8/c1-26(2,3)44-25(43)34-13-8-14(35(4)5)12-9-27(32)10-29(33)21(36(6)7)20(39)16(24(31)42)22(40)28(29,11-30)23(41)17(27)19(38)15(12)18(13)37/h8,16-17,21,37H,9-10,32-33H2,1-7H3,(H2,31,42)(H,34,43)/t16?,17?,21-,27-,28+,29-/m1/s1.

What are the key properties of tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate?

tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate has a molecular weight of 611.66 g/mol, XLogP of -0.78, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 91002799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).