[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid

C30H39N5O10 — CID 91447190

About [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid

[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid (PubChem CID 91447190) has the molecular formula C30H39N5O10 and a molecular weight of 629.67 g/mol. Its IUPAC name is [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
• PubChem CID: 91447190
• Molecular Formula: C30H39N5O10
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.27
• IUPAC Name: [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
• SMILES: CN(C)c1cc(NC(=O)CN(C(=O)O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C30H39N5O10/c1-29(2,3)35(28(43)44)11-17(36)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(39)20(27(31)42)26(41)30(14,45)25(40)18(12)23(38)19(13)22(15)37/h10,12,14,18,20-21,37,45H,8-9,11H2,1-7H3,(H2,31,42)(H,32,36)(H,43,44)/t12-,14-,18?,20?,21-,30-/m0/s1
• InChIKey: XRJWVXAXZWKILJ-XTYPMWCRSA-N
• XLogP: -0.35
• TPSA: 227.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	-0.35
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-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid?

The IUPAC name of [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid (CID 91447190) is [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid.

What is the SMILES notation for [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid?

The canonical SMILES for [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid is CN(C)c1cc(NC(=O)CN(C(=O)O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid?

The InChIKey is XRJWVXAXZWKILJ-XTYPMWCRSA-N. The full InChI is InChI=1S/C30H39N5O10/c1-29(2,3)35(28(43)44)11-17(36)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(39)20(27(31)42)26(41)30(14,45)25(40)18(12)23(38)19(13)22(15)37/h10,12,14,18,20-21,37,45H,8-9,11H2,1-7H3,(H2,31,42)(H,32,36)(H,43,44)/t12-,14-,18?,20?,21-,30-/m0/s1.

What are the key properties of [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid?

[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid has a molecular weight of 629.67 g/mol, XLogP of -0.35, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 91447190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).