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

C41H44N4O13 — CID 129071680

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

N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 129071680) has the molecular formula C41H44N4O13 and a molecular weight of 800.82 g/mol. Its IUPAC name is N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
• PubChem CID: 129071680
• Molecular Formula: C41H44N4O13
• Molecular Weight: 800.82 g/mol
• Exact Mass: 800.29
• IUPAC Name: N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C41H44N4O13/c1-18(43-38(52)21-10-12-42-13-11-21)40(54)45-14-6-8-25(45)39(53)44-24-15-28(57-19(2)33(24)47)58-27-17-41(55,20(3)46)16-23-30(27)37(51)32-31(35(23)49)34(48)22-7-5-9-26(56-4)29(22)36(32)50/h5,7,9-13,18-19,24-25,27-28,33,47,49,51,55H,6,8,14-17H2,1-4H3,(H,43,52)(H,44,53)/t18-,19+,24+,25-,27+,28+,33-,41+/m1/s1
• InChIKey: KUSJSEANOWIDDE-QLDXCDEFSA-N
• XLogP: 1.39
• TPSA: 251.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.82
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 129071680) is N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)[C@H](O)[C@H](C)O1.

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

The InChIKey is KUSJSEANOWIDDE-QLDXCDEFSA-N. The full InChI is InChI=1S/C41H44N4O13/c1-18(43-38(52)21-10-12-42-13-11-21)40(54)45-14-6-8-25(45)39(53)44-24-15-28(57-19(2)33(24)47)58-27-17-41(55,20(3)46)16-23-30(27)37(51)32-31(35(23)49)34(48)22-7-5-9-26(56-4)29(22)36(32)50/h5,7,9-13,18-19,24-25,27-28,33,47,49,51,55H,6,8,14-17H2,1-4H3,(H,43,52)(H,44,53)/t18-,19+,24+,25-,27+,28+,33-,41+/m1/s1.

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

N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 800.82 g/mol, XLogP of 1.39, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2R)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 129071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).