methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C51H65FN10O17 — CID 176719337

About methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 176719337) has the molecular formula C51H65FN10O17 and a molecular weight of 1109.13 g/mol. Its IUPAC name is methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 176719337
• Molecular Formula: C51H65FN10O17
• Molecular Weight: 1109.13 g/mol
• Exact Mass: 1108.45
• IUPAC Name: methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=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)OC)C(C)C)CC3
• InChI: InChI=1S/C51H65FN10O17/c1-7-51(75)27-12-32-42-25(17-62(32)48(72)26(27)18-78-49(51)73)40-29(9-8-24-22(4)28(52)13-31(59-42)39(24)40)58-38(66)19-77-20-56-37(65)16-55-45(69)23(5)57-47(71)41(21(2)3)61-46(70)30(60-50(74)76-6)10-11-36(64)54-15-34-44(68)43(67)33(79-34)14-35(53)63/h12-13,21,23,29-30,33-34,41,43-44,67-68,75H,7-11,14-20H2,1-6H3,(H2,53,63)(H,54,64)(H,55,69)(H,56,65)(H,57,71)(H,58,66)(H,60,74)(H,61,70)/t23-,29-,30-,33-,34+,41-,43-,44+,51-/m0/s1
• InChIKey: QBFDWVAMSAVZEA-KUENMVFFSA-N
• XLogP: -2.53
• TPSA: 396.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.13
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 176719337) is methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=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)OC)C(C)C)CC3.

What is the InChIKey of methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is QBFDWVAMSAVZEA-KUENMVFFSA-N. The full InChI is InChI=1S/C51H65FN10O17/c1-7-51(75)27-12-32-42-25(17-62(32)48(72)26(27)18-78-49(51)73)40-29(9-8-24-22(4)28(52)13-31(59-42)39(24)40)58-38(66)19-77-20-56-37(65)16-55-45(69)23(5)57-47(71)41(21(2)3)61-46(70)30(60-50(74)76-6)10-11-36(64)54-15-34-44(68)43(67)33(79-34)14-35(53)63/h12-13,21,23,29-30,33-34,41,43-44,67-68,75H,7-11,14-20H2,1-6H3,(H2,53,63)(H,54,64)(H,55,69)(H,56,65)(H,57,71)(H,58,66)(H,60,74)(H,61,70)/t23-,29-,30-,33-,34+,41-,43-,44+,51-/m0/s1.

What are the key properties of methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 1109.13 g/mol, XLogP of -2.53, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-5-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 176719337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).