[3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate

[3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate (PubChem CID 163699436) has the molecular formula C57H65FN6O18 and a molecular weight of 1141.17 g/mol. Its IUPAC name is [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate.

Molecular Properties

Compound Name	[3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate
PubChem CID	163699436
Molecular Formula	C57H65FN6O18
Molecular Weight	1141.17 g/mol
Exact Mass	1140.43
IUPAC Name	[3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCNC(=O)COC2C#CCCCCC2)c1)CC3
InChI	InChI=1S/C57H65FN6O18/c1-3-57(76)37-20-41-48-35(23-64(41)53(73)36(37)26-79-55(57)74)47-39(13-12-33-29(2)38(58)21-40(63-48)46(33)47)62-45(68)27-77-18-15-31(66)22-61-56(75)80-25-30-11-14-42(81-54-51(71)50(70)49(69)43(24-65)82-54)34(19-30)52(72)60-17-16-59-44(67)28-78-32-9-7-5-4-6-8-10-32/h11,14,19-21,32,39,43,49-51,54,65,69-71,76H,3-7,9,12-13,15-18,22-28H2,1-2H3,(H,59,67)(H,60,72)(H,61,75)(H,62,68)/t32?,39-,43?,49+,50-,51+,54+,57-/m0/s1
InChIKey	ANYUEVWZJQQRBX-UORBLKJXSA-N
XLogP	0.91
TPSA	341.96 Å²
H-Bond Donors	9
H-Bond Acceptors	20
Rotatable Bonds	21
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.17
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The IUPAC name of [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate (CID 163699436) is [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate.

What is the SMILES notation for [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The canonical SMILES for [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCNC(=O)COC2C#CCCCCC2)c1)CC3.

What is the InChIKey of [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The InChIKey is ANYUEVWZJQQRBX-UORBLKJXSA-N. The full InChI is InChI=1S/C57H65FN6O18/c1-3-57(76)37-20-41-48-35(23-64(41)53(73)36(37)26-79-55(57)74)47-39(13-12-33-29(2)38(58)21-40(63-48)46(33)47)62-45(68)27-77-18-15-31(66)22-61-56(75)80-25-30-11-14-42(81-54-51(71)50(70)49(69)43(24-65)82-54)34(19-30)52(72)60-17-16-59-44(67)28-78-32-9-7-5-4-6-8-10-32/h11,14,19-21,32,39,43,49-51,54,65,69-71,76H,3-7,9,12-13,15-18,22-28H2,1-2H3,(H,59,67)(H,60,72)(H,61,75)(H,62,68)/t32?,39-,43?,49+,50-,51+,54+,57-/m0/s1.

What are the key properties of [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

Where does this data come from?

All data for [3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[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]-2-oxobutyl]carbamate is sourced from PubChem (CID 163699436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).