[3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

C74H85N9O17 — CID 169276321

About [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

[3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 169276321) has the molecular formula C74H85N9O17 and a molecular weight of 1372.54 g/mol. Its IUPAC name is [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 169276321
• Molecular Formula: C74H85N9O17
• Molecular Weight: 1372.54 g/mol
• Exact Mass: 1371.61
• IUPAC Name: [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCC(=O)N2Cc3ccccc3-c3n[nH]nc3-c3ccccc32)c1)C(=O)OCC(=O)[C@@]12O[C@H](c3ccc(CC45CC(N)(C4)C5)cc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C74H85N9O17/c1-70-25-23-46(84)30-45(70)18-19-48-50-31-57-74(71(50,2)33-53(85)61(48)70,100-66(99-57)43-16-13-41(14-17-43)32-72-38-73(75,39-72)40-72)56(87)37-97-69(94)82(4)28-27-81(3)68(93)96-35-42-15-20-55(98-67-65(92)64(91)54(86)36-95-67)51(29-42)77-59(89)24-26-76-58(88)21-22-60(90)83-34-44-9-5-6-10-47(44)62-63(79-80-78-62)49-11-7-8-12-52(49)83/h5-17,20,23,25,29-30,48,50,53-54,57,61,64-67,85-86,91-92H,18-19,21-22,24,26-28,31-40,75H2,1-4H3,(H,76,88)(H,77,89)(H,78,79,80)/t48-,50-,53-,54+,57+,61+,64-,65+,66+,67-,70-,71-,72?,73?,74+/m0/s1
• InChIKey: NLPRXOCTKMHLQJ-QBSGHGQYSA-N
• XLogP: 6.10
• TPSA: 357.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1372.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (CID 169276321) is [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCC(=O)N2Cc3ccccc3-c3n[nH]nc3-c3ccccc32)c1)C(=O)OCC(=O)[C@@]12O[C@H](c3ccc(CC45CC(N)(C4)C5)cc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.

What is the InChIKey of [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is NLPRXOCTKMHLQJ-QBSGHGQYSA-N. The full InChI is InChI=1S/C74H85N9O17/c1-70-25-23-46(84)30-45(70)18-19-48-50-31-57-74(71(50,2)33-53(85)61(48)70,100-66(99-57)43-16-13-41(14-17-43)32-72-38-73(75,39-72)40-72)56(87)37-97-69(94)82(4)28-27-81(3)68(93)96-35-42-15-20-55(98-67-65(92)64(91)54(86)36-95-67)51(29-42)77-59(89)24-26-76-58(88)21-22-60(90)83-34-44-9-5-6-10-47(44)62-63(79-80-78-62)49-11-7-8-12-52(49)83/h5-17,20,23,25,29-30,48,50,53-54,57,61,64-67,85-86,91-92H,18-19,21-22,24,26-28,31-40,75H2,1-4H3,(H,76,88)(H,77,89)(H,78,79,80)/t48-,50-,53-,54+,57+,61+,64-,65+,66+,67-,70-,71-,72?,73?,74+/m0/s1.

What are the key properties of [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

[3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1372.54 g/mol, XLogP of 6.10, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169276321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).