(4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H32N4O8 — CID 70193375

About (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70193375) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 70193375
• Molecular Formula: C27H32N4O8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CNCC5CC5)c4O)CC3CC12
• InChI: InChI=1S/C27H32N4O8/c1-31(2)20-14-8-13-7-12-5-6-15(30-16(32)10-29-9-11-3-4-11)21(33)17(12)22(34)18(13)24(36)27(14,39)25(37)19(23(20)35)26(28)38/h5-6,11,13-14,20,29,33-34,37,39H,3-4,7-10H2,1-2H3,(H2,28,38)(H,30,32)/t13?,14?,20-,27-/m0/s1
• InChIKey: GOSHIVJKIFGTQM-ILARLOIJSA-N
• XLogP: -0.10
• TPSA: 202.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70193375) is (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CNCC5CC5)c4O)CC3CC12.

What is the InChIKey of (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GOSHIVJKIFGTQM-ILARLOIJSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-31(2)20-14-8-13-7-12-5-6-15(30-16(32)10-29-9-11-3-4-11)21(33)17(12)22(34)18(13)24(36)27(14,39)25(37)19(23(20)35)26(28)38/h5-6,11,13-14,20,29,33-34,37,39H,3-4,7-10H2,1-2H3,(H2,28,38)(H,30,32)/t13?,14?,20-,27-/m0/s1.

What are the key properties of (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 540.57 g/mol, XLogP of -0.10, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70193375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).