(4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H33N5O8 — CID 91484843

About (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91484843) has the molecular formula C27H33N5O8 and a molecular weight of 555.59 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91484843
• Molecular Formula: C27H33N5O8
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.23
• IUPAC Name: (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(ccc(NCC(=O)NN5CCCC5)c4O)CC3CC12
• InChI: InChI=1S/C27H33N5O8/c1-31(2)20-14-10-13-9-12-5-6-15(29-11-16(33)30-32-7-3-4-8-32)21(34)17(12)22(35)18(13)24(37)27(14,40)25(38)19(23(20)36)26(28)39/h5-6,13-14,18-20,29,34,40H,3-4,7-11H2,1-2H3,(H2,28,39)(H,30,33)/t13?,14?,18?,19?,20-,27?/m0/s1
• InChIKey: KZXUMBTXJVJAKA-PSFBMSQVSA-N
• XLogP: -1.59
• TPSA: 199.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	-1.59
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 (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91484843) is (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(ccc(NCC(=O)NN5CCCC5)c4O)CC3CC12.

What is the InChIKey of (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is KZXUMBTXJVJAKA-PSFBMSQVSA-N. The full InChI is InChI=1S/C27H33N5O8/c1-31(2)20-14-10-13-9-12-5-6-15(29-11-16(33)30-32-7-3-4-8-32)21(34)17(12)22(35)18(13)24(37)27(14,40)25(38)19(23(20)36)26(28)39/h5-6,13-14,18-20,29,34,40H,3-4,7-11H2,1-2H3,(H2,28,39)(H,30,33)/t13?,14?,18?,19?,20-,27?/m0/s1.

What are the key properties of (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 555.59 g/mol, XLogP of -1.59, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91484843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).