(2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C59H66N8O18 — CID 171818121

About (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 171818121) has the molecular formula C59H66N8O18 and a molecular weight of 1175.21 g/mol. Its IUPAC name is (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 171818121
• Molecular Formula: C59H66N8O18
• Molecular Weight: 1175.21 g/mol
• Exact Mass: 1174.45
• IUPAC Name: (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)NC12CC(NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCN4C(=O)C=CC4=O)(C1)C2)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C59H66N8O18/c1-29-52-34(66-17-18-82-55(81-4)54(66)85-52)20-43(83-29)84-36-22-57(2,21-32-45(36)51(77)47-46(49(32)75)48(74)31-11-8-12-35(80-3)44(31)50(47)76)56(79)65-59-26-58(27-59,28-59)64-40(71)25-62-53(78)33(19-30-9-6-5-7-10-30)63-39(70)24-61-38(69)23-60-37(68)15-16-67-41(72)13-14-42(67)73/h5-14,29,33-34,36,43,52,54-55,75,77H,15-28H2,1-4H3,(H,60,68)(H,61,69)(H,62,78)(H,63,70)(H,64,71)(H,65,79)/t29-,33-,34-,36-,43-,52+,54+,55-,57+,58?,59?/m0/s1
• InChIKey: SVKRLTFPOLPSBI-PYYGKQKWSA-N
• XLogP: -0.28
• TPSA: 345.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.21
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 171818121) is (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)NC12CC(NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCN4C(=O)C=CC4=O)(C1)C2)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is SVKRLTFPOLPSBI-PYYGKQKWSA-N. The full InChI is InChI=1S/C59H66N8O18/c1-29-52-34(66-17-18-82-55(81-4)54(66)85-52)20-43(83-29)84-36-22-57(2,21-32-45(36)51(77)47-46(49(32)75)48(74)31-11-8-12-35(80-3)44(31)50(47)76)56(79)65-59-26-58(27-59,28-59)64-40(71)25-62-53(78)33(19-30-9-6-5-7-10-30)63-39(70)24-61-38(69)23-60-37(68)15-16-67-41(72)13-14-42(67)73/h5-14,29,33-34,36,43,52,54-55,75,77H,15-28H2,1-4H3,(H,60,68)(H,61,69)(H,62,78)(H,63,70)(H,64,71)(H,65,79)/t29-,33-,34-,36-,43-,52+,54+,55-,57+,58?,59?/m0/s1.

What are the key properties of (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

(2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 1175.21 g/mol, XLogP of -0.28, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[3-[[2-[[(2S)-2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 171818121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).