[2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C71H87N9O22 — CID 167048307

About [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 167048307) has the molecular formula C71H87N9O22 and a molecular weight of 1418.52 g/mol. Its IUPAC name is [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 167048307
• Molecular Formula: C71H87N9O22
• Molecular Weight: 1418.52 g/mol
• Exact Mass: 1417.60
• IUPAC Name: [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCc2ccc(N4C(=O)CC(C)C4=O)cc2)C(C)C)cc1)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/C71H87N9O22/c1-36(2)57(76-50(82)16-9-12-39-19-23-42(24-20-39)80-51(83)30-37(3)65(80)90)64(89)75-45(14-11-25-73-68(72)91)63(88)74-41-21-17-40(18-22-41)34-98-69(92)77(5)26-27-78(6)70(93)99-35-49(81)71(94)32-44-54(61(87)56-55(59(44)85)58(84)43-13-10-15-47(95-7)53(43)60(56)86)48(33-71)101-52-31-46-62(38(4)100-52)102-66-67(96-8)97-29-28-79(46)66/h10,13,15,17-24,36-38,45-46,48,52,57,62,66-67,85,87,94H,9,11-12,14,16,25-35H2,1-8H3,(H,74,88)(H,75,89)(H,76,82)(H3,72,73,91)/t37?,38-,45-,46-,48-,52-,57-,62+,66+,67-,71-/m0/s1
• InChIKey: GHFHRWWKPCXVLT-IXSNQQPPSA-N
• XLogP: 3.99
• TPSA: 409.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 167048307) is [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCc2ccc(N4C(=O)CC(C)C4=O)cc2)C(C)C)cc1)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 [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is GHFHRWWKPCXVLT-IXSNQQPPSA-N. The full InChI is InChI=1S/C71H87N9O22/c1-36(2)57(76-50(82)16-9-12-39-19-23-42(24-20-39)80-51(83)30-37(3)65(80)90)64(89)75-45(14-11-25-73-68(72)91)63(88)74-41-21-17-40(18-22-41)34-98-69(92)77(5)26-27-78(6)70(93)99-35-49(81)71(94)32-44-54(61(87)56-55(59(44)85)58(84)43-13-10-15-47(95-7)53(43)60(56)86)48(33-71)101-52-31-46-62(38(4)100-52)102-66-67(96-8)97-29-28-79(46)66/h10,13,15,17-24,36-38,45-46,48,52,57,62,66-67,85,87,94H,9,11-12,14,16,25-35H2,1-8H3,(H,74,88)(H,75,89)(H,76,82)(H3,72,73,91)/t37?,38-,45-,46-,48-,52-,57-,62+,66+,67-,71-/m0/s1.

What are the key properties of [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1418.52 g/mol, XLogP of 3.99, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(2S,4S)-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-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).