N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide

C43H50N4O12 — CID 165090215

About N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 165090215) has the molecular formula C43H50N4O12 and a molecular weight of 814.89 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide
• PubChem CID: 165090215
• Molecular Formula: C43H50N4O12
• Molecular Weight: 814.89 g/mol
• Exact Mass: 814.34
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide
• SMILES: CCCN(C(=O)[C@@H](C)NC(=O)c1ccncc1)[C@@H](C)C(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1C
• InChI: InChI=1S/C43H50N4O12/c1-8-16-47(42(55)21(3)45-41(54)25-12-14-44-15-13-25)22(4)40(53)46-28-17-31(58-23(5)20(28)2)59-30-19-43(56,24(6)48)18-27-33(30)39(52)35-34(37(27)50)36(49)26-10-9-11-29(57-7)32(26)38(35)51/h9-15,20-23,28,30-31,50,52,56H,8,16-19H2,1-7H3,(H,45,54)(H,46,53)/t20-,21-,22+,23+,28+,30+,31+,43+/m1/s1
• InChIKey: XZNUKYYGSPBBAL-QMKPJMHISA-N
• XLogP: 3.30
• TPSA: 230.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.89
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 165090215) is N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide is CCCN(C(=O)[C@@H](C)NC(=O)c1ccncc1)[C@@H](C)C(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1C.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide?

The InChIKey is XZNUKYYGSPBBAL-QMKPJMHISA-N. The full InChI is InChI=1S/C43H50N4O12/c1-8-16-47(42(55)21(3)45-41(54)25-12-14-44-15-13-25)22(4)40(53)46-28-17-31(58-23(5)20(28)2)59-30-19-43(56,24(6)48)18-27-33(30)39(52)35-34(37(27)50)36(49)26-10-9-11-29(57-7)32(26)38(35)51/h9-15,20-23,28,30-31,50,52,56H,8,16-19H2,1-7H3,(H,45,54)(H,46,53)/t20-,21-,22+,23+,28+,30+,31+,43+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide?

N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 814.89 g/mol, XLogP of 3.30, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]amino]-1-oxopropan-2-yl]-propylamino]-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 165090215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).