N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide

C47H61N5O15 — CID 10284593

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 10284593) has the molecular formula C47H61N5O15 and a molecular weight of 936.02 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 10284593
• Molecular Formula: C47H61N5O15
• Molecular Weight: 936.02 g/mol
• Exact Mass: 935.42
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCC(=O)N2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C47H61N5O15/c1-19(2)14-28(52-44(61)26-12-13-32(54)49-26)45(62)48-21(5)43(60)51-29(15-20(3)4)46(63)50-27-16-33(66-22(6)38(27)55)67-31-18-47(64,23(7)53)17-25-35(31)42(59)37-36(40(25)57)39(56)24-10-9-11-30(65-8)34(24)41(37)58/h9-11,19-22,26-29,31,33,38,55,57,59,64H,12-18H2,1-8H3,(H,48,62)(H,49,54)(H,50,63)(H,51,60)(H,52,61)/t21-,22-,26?,27-,28-,29-,31-,33-,38+,47-/m0/s1
• InChIKey: LIKOTLQHVZIXNK-XZFPNSPUSA-N
• XLogP: 1.03
• TPSA: 305.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.02
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 10284593) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCC(=O)N2)[C@H](O)[C@H](C)O1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is LIKOTLQHVZIXNK-XZFPNSPUSA-N. The full InChI is InChI=1S/C47H61N5O15/c1-19(2)14-28(52-44(61)26-12-13-32(54)49-26)45(62)48-21(5)43(60)51-29(15-20(3)4)46(63)50-27-16-33(66-22(6)38(27)55)67-31-18-47(64,23(7)53)17-25-35(31)42(59)37-36(40(25)57)39(56)24-10-9-11-30(65-8)34(24)41(37)58/h9-11,19-22,26-29,31,33,38,55,57,59,64H,12-18H2,1-8H3,(H,48,62)(H,49,54)(H,50,63)(H,51,60)(H,52,61)/t21-,22-,26?,27-,28-,29-,31-,33-,38+,47-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 936.02 g/mol, XLogP of 1.03, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 10284593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).