(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C53H68N6O23 — CID 176752540

About (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 176752540) has the molecular formula C53H68N6O23 and a molecular weight of 1159.15 g/mol. Its IUPAC name is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 176752540
• Molecular Formula: C53H68N6O23
• Molecular Weight: 1159.15 g/mol
• Exact Mass: 1158.44
• IUPAC Name: (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: [3H]C1CC(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NCCNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(C)C)C1=O
• InChI: InChI=1S/C53H68N6O23/c1-21(2)38(57-30(61)18-59-31(62)9-10-32(59)63)48(72)56-25(20-78-50-45(70)44(69)41(66)29(19-60)81-50)47(71)54-11-12-55-52(73)53(74)16-24-35(43(68)37-36(40(24)65)39(64)23-7-6-8-27(75-4)34(23)42(37)67)28(17-53)80-33-15-26-46(22(3)79-33)82-49-51(76-5)77-14-13-58(26)49/h6-8,21-22,25-26,28-29,33,38,41,44-46,49-51,60,65-66,68-70,74H,9-20H2,1-5H3,(H,54,71)(H,55,73)(H,56,72)(H,57,61)/t22-,25-,26-,28-,29+,33-,38-,41+,44-,45+,46+,49+,50+,51-,53-/m0/s1/i9T/t9?,22-,25-,26-,28-,29+,33-,38-,41+,44-,45+,46+,49+,50+,51-,53-
• InChIKey: KTCRUXZWFQGSOL-FYVZCUNKSA-N
• XLogP: -4.03
• TPSA: 406.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.15
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 176752540) is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is [3H]C1CC(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NCCNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(C)C)C1=O.

What is the InChIKey of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is KTCRUXZWFQGSOL-FYVZCUNKSA-N. The full InChI is InChI=1S/C53H68N6O23/c1-21(2)38(57-30(61)18-59-31(62)9-10-32(59)63)48(72)56-25(20-78-50-45(70)44(69)41(66)29(19-60)81-50)47(71)54-11-12-55-52(73)53(74)16-24-35(43(68)37-36(40(24)65)39(64)23-7-6-8-27(75-4)34(23)42(37)67)28(17-53)80-33-15-26-46(22(3)79-33)82-49-51(76-5)77-14-13-58(26)49/h6-8,21-22,25-26,28-29,33,38,41,44-46,49-51,60,65-66,68-70,74H,9-20H2,1-5H3,(H,54,71)(H,55,73)(H,56,72)(H,57,61)/t22-,25-,26-,28-,29+,33-,38-,41+,44-,45+,46+,49+,50+,51-,53-/m0/s1/i9T/t9?,22-,25-,26-,28-,29+,33-,38-,41+,44-,45+,46+,49+,50+,51-,53-.

What are the key properties of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 1159.15 g/mol, XLogP of -4.03, 19 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 176752540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).