[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate

C61H72N6O21 — CID 90339413

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate (PubChem CID 90339413) has the molecular formula C61H72N6O21 and a molecular weight of 1225.27 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate
• PubChem CID: 90339413
• Molecular Formula: C61H72N6O21
• Molecular Weight: 1225.27 g/mol
• Exact Mass: 1224.48
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate
• SMILES: CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCC6C(=O)C=CC6=O)C(C)C)cc4)cccc3C5=O)C[C@@H]12
• InChI: InChI=1S/C61H72N6O21/c1-29(2)49(66-43(72)14-7-5-6-10-33-38(69)19-20-39(33)70)56(78)65-36(12-9-21-63-59(62)79)55(77)64-32-17-15-31(16-18-32)28-84-60(80)87-40-13-8-11-34-45(40)52(75)48-47(50(34)73)51(74)35-25-61(81,42(71)27-68)26-41(46(35)53(48)76)86-44-24-37-54(30(3)85-44)88-57-58(82-4)83-23-22-67(37)57/h8,11,13,15-20,29-30,33,36-37,41,44,49,54,57-58,68,74,76,81H,5-7,9-10,12,14,21-28H2,1-4H3,(H,64,77)(H,65,78)(H,66,72)(H3,62,63,79)/t30-,36-,37-,41-,44-,49-,54+,57+,58-,61-/m0/s1
• InChIKey: XYPBODWOQVMOGG-ICEURJPKSA-N
• XLogP: 2.71
• TPSA: 393.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.27
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate (CID 90339413) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate is CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCC6C(=O)C=CC6=O)C(C)C)cc4)cccc3C5=O)C[C@@H]12.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate?

The InChIKey is XYPBODWOQVMOGG-ICEURJPKSA-N. The full InChI is InChI=1S/C61H72N6O21/c1-29(2)49(66-43(72)14-7-5-6-10-33-38(69)19-20-39(33)70)56(78)65-36(12-9-21-63-59(62)79)55(77)64-32-17-15-31(16-18-32)28-84-60(80)87-40-13-8-11-34-45(40)52(75)48-47(50(34)73)51(74)35-25-61(81,42(71)27-68)26-41(46(35)53(48)76)86-44-24-37-54(30(3)85-44)88-57-58(82-4)83-23-22-67(37)57/h8,11,13,15-20,29-30,33,36-37,41,44,49,54,57-58,68,74,76,81H,5-7,9-10,12,14,21-28H2,1-4H3,(H,64,77)(H,65,78)(H,66,72)(H3,62,63,79)/t30-,36-,37-,41-,44-,49-,54+,57+,58-,61-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate has a molecular weight of 1225.27 g/mol, XLogP of 2.71, 24 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(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]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl] carbonate is sourced from PubChem (CID 90339413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).