(2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide

C58H71ClFN11O18 — CID 177296443

About (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide

(2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide (PubChem CID 177296443) has the molecular formula C58H71ClFN11O18 and a molecular weight of 1264.72 g/mol. Its IUPAC name is (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide
• PubChem CID: 177296443
• Molecular Formula: C58H71ClFN11O18
• Molecular Weight: 1264.72 g/mol
• Exact Mass: 1263.47
• IUPAC Name: (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)C(C)(C)COCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H]1O[C@@H](CC(N)=O)[C@H](O)[C@@H]1O)NC(=O)CCNC(=O)CN1C(=O)C=CC1=O)C(C)C)CC3
• InChI: InChI=1S/C58H71ClFN11O18/c1-7-58(86)30-16-35-48-28(20-70(35)54(83)29(30)22-88-56(58)85)45-32(9-8-27-44(45)34(67-48)17-31(60)46(27)59)68-55(84)57(5,6)23-87-24-64-51(80)26(4)65-53(82)47(25(2)3)69-52(81)33(66-40(74)14-15-62-41(75)21-71-42(76)12-13-43(71)77)10-11-39(73)63-19-37-50(79)49(78)36(89-37)18-38(61)72/h12-13,16-17,25-26,32-33,36-37,47,49-50,78-79,86H,7-11,14-15,18-24H2,1-6H3,(H2,61,72)(H,62,75)(H,63,73)(H,64,80)(H,65,82)(H,66,74)(H,68,84)(H,69,81)/t26-,32-,33-,36-,37+,47-,49-,50+,58-/m0/s1
• InChIKey: IELDXURMFHLOCU-IGUXAYJMSA-N
• XLogP: -2.09
• TPSA: 424.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.72
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide?

The IUPAC name of (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide (CID 177296443) is (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide.

What is the SMILES notation for (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide?

The canonical SMILES for (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)C(C)(C)COCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H]1O[C@@H](CC(N)=O)[C@H](O)[C@@H]1O)NC(=O)CCNC(=O)CN1C(=O)C=CC1=O)C(C)C)CC3.

What is the InChIKey of (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide?

The InChIKey is IELDXURMFHLOCU-IGUXAYJMSA-N. The full InChI is InChI=1S/C58H71ClFN11O18/c1-7-58(86)30-16-35-48-28(20-70(35)54(83)29(30)22-88-56(58)85)45-32(9-8-27-44(45)34(67-48)17-31(60)46(27)59)68-55(84)57(5,6)23-87-24-64-51(80)26(4)65-53(82)47(25(2)3)69-52(81)33(66-40(74)14-15-62-41(75)21-71-42(76)12-13-43(71)77)10-11-39(73)63-19-37-50(79)49(78)36(89-37)18-38(61)72/h12-13,16-17,25-26,32-33,36-37,47,49-50,78-79,86H,7-11,14-15,18-24H2,1-6H3,(H2,61,72)(H,62,75)(H,63,73)(H,64,80)(H,65,82)(H,66,74)(H,68,84)(H,69,81)/t26-,32-,33-,36-,37+,47-,49-,50+,58-/m0/s1.

What are the key properties of (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide?

(2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide has a molecular weight of 1264.72 g/mol, XLogP of -2.09, 26 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-[[3-[[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,2-dimethyl-3-oxopropoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]pentanediamide is sourced from PubChem (CID 177296443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).