2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate

C55H67FN10O18 — CID 177251127

About 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate

2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate (PubChem CID 177251127) has the molecular formula C55H67FN10O18 and a molecular weight of 1175.19 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate
• PubChem CID: 177251127
• Molecular Formula: C55H67FN10O18
• Molecular Weight: 1175.19 g/mol
• Exact Mass: 1174.46
• IUPAC Name: 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC3
• InChI: InChI=1S/C55H67FN10O18/c1-3-55(80)31-16-37-46-29(22-66(37)52(77)30(31)24-83-53(55)78)45-34(11-9-28-26(2)32(56)17-35(64-46)44(28)45)65-54(79)82-14-13-81-25-62-42(70)20-61-51(76)36(15-27-7-5-4-6-8-27)63-43(71)21-59-41(69)19-60-50(75)33(57)10-12-40(68)58-18-38-47(72)49(74)48(73)39(23-67)84-38/h4-8,16-17,33-34,36,38-39,47-49,67,72-74,80H,3,9-15,18-25,57H2,1-2H3,(H,58,68)(H,59,69)(H,60,75)(H,61,76)(H,62,70)(H,63,71)(H,65,79)/t33-,34-,36-,38-,39+,47-,48+,49+,55-/m0/s1
• InChIKey: XBSPNTKYRGIMQN-SNWZUOQRSA-N
• XLogP: -3.53
• TPSA: 419.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.19
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate?

The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate (CID 177251127) is 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate?

The canonical SMILES for 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC3.

What is the InChIKey of 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate?

The InChIKey is XBSPNTKYRGIMQN-SNWZUOQRSA-N. The full InChI is InChI=1S/C55H67FN10O18/c1-3-55(80)31-16-37-46-29(22-66(37)52(77)30(31)24-83-53(55)78)45-34(11-9-28-26(2)32(56)17-35(64-46)44(28)45)65-54(79)82-14-13-81-25-62-42(70)20-61-51(76)36(15-27-7-5-4-6-8-27)63-43(71)21-59-41(69)19-60-50(75)33(57)10-12-40(68)58-18-38-47(72)49(74)48(73)39(23-67)84-38/h4-8,16-17,33-34,36,38-39,47-49,67,72-74,80H,3,9-15,18-25,57H2,1-2H3,(H,58,68)(H,59,69)(H,60,75)(H,61,76)(H,62,70)(H,63,71)(H,65,79)/t33-,34-,36-,38-,39+,47-,48+,49+,55-/m0/s1.

What are the key properties of 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate?

2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate has a molecular weight of 1175.19 g/mol, XLogP of -3.53, 24 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(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]carbamate is sourced from PubChem (CID 177251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).