(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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

C56H73N7O24 — CID 176752430

About (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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 176752430) has the molecular formula C56H73N7O24 and a molecular weight of 1230.23 g/mol. Its IUPAC name is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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: 176752430
• Molecular Formula: C56H73N7O24
• Molecular Weight: 1230.23 g/mol
• Exact Mass: 1229.48
• IUPAC Name: (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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)NCCC(=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/C56H73N7O24/c1-23(2)41(61-32(65)11-12-57-33(66)20-63-34(67)9-10-35(63)68)51(77)60-27(22-83-53-48(75)47(74)44(71)31(21-64)86-53)50(76)58-13-14-59-55(78)56(79)18-26-38(46(73)40-39(43(26)70)42(69)25-7-6-8-29(80-4)37(25)45(40)72)30(19-56)85-36-17-28-49(24(3)84-36)87-52-54(81-5)82-16-15-62(28)52/h6-8,23-24,27-28,30-31,36,41,44,47-49,52-54,64,70-71,73-75,79H,9-22H2,1-5H3,(H,57,66)(H,58,76)(H,59,78)(H,60,77)(H,61,65)/t24-,27-,28-,30-,31+,36-,41-,44+,47-,48+,49+,52+,53+,54-,56-/m0/s1/i9T/t9?,24-,27-,28-,30-,31+,36-,41-,44+,47-,48+,49+,52+,53+,54-,56-
• InChIKey: ZALGYQCJMVBCHZ-XNECCGNOSA-N
• XLogP: -4.52
• TPSA: 435.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.23
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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 176752430) is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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)NCCC(=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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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 ZALGYQCJMVBCHZ-XNECCGNOSA-N. The full InChI is InChI=1S/C56H73N7O24/c1-23(2)41(61-32(65)11-12-57-33(66)20-63-34(67)9-10-35(63)68)51(77)60-27(22-83-53-48(75)47(74)44(71)31(21-64)86-53)50(76)58-13-14-59-55(78)56(79)18-26-38(46(73)40-39(43(26)70)42(69)25-7-6-8-29(80-4)37(25)45(40)72)30(19-56)85-36-17-28-49(24(3)84-36)87-52-54(81-5)82-16-15-62(28)52/h6-8,23-24,27-28,30-31,36,41,44,47-49,52-54,64,70-71,73-75,79H,9-22H2,1-5H3,(H,57,66)(H,58,76)(H,59,78)(H,60,77)(H,61,65)/t24-,27-,28-,30-,31+,36-,41-,44+,47-,48+,49+,52+,53+,54-,56-/m0/s1/i9T/t9?,24-,27-,28-,30-,31+,36-,41-,44+,47-,48+,49+,52+,53+,54-,56-.

What are the key properties of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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 1230.23 g/mol, XLogP of -4.52, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]propanoylamino]-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 176752430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).