tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 170591226) has the molecular formula C45H53FN8O10 and a molecular weight of 884.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate
PubChem CID	170591226
Molecular Formula	C45H53FN8O10
Molecular Weight	884.96 g/mol
Exact Mass	884.39
IUPAC Name	tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)cc1CNC)CC3
InChI	InChI=1S/C45H53FN8O10/c1-7-45(61)29-16-34-37-27(19-54(34)39(56)28(29)21-62-40(45)57)36-31(13-12-26-22(2)30(46)17-33(51-37)35(26)36)52-42(59)63-20-23-10-11-25(15-24(23)18-48-6)50-38(55)32(9-8-14-49-41(47)58)53-43(60)64-44(3,4)5/h10-11,15-17,31-32,48,61H,7-9,12-14,18-21H2,1-6H3,(H,50,55)(H,52,59)(H,53,60)(H3,47,49,58)/t31-,32-,45-/m0/s1
InChIKey	FNMXQXRVHACVKQ-GDEKMVIHSA-N
XLogP	4.44
TPSA	254.33 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	13
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.96
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate (CID 170591226) is tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)cc1CNC)CC3.

What is the InChIKey of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate?

The InChIKey is FNMXQXRVHACVKQ-GDEKMVIHSA-N. The full InChI is InChI=1S/C45H53FN8O10/c1-7-45(61)29-16-34-37-27(19-54(34)39(56)28(29)21-62-40(45)57)36-31(13-12-26-22(2)30(46)17-33(51-37)35(26)36)52-42(59)63-20-23-10-11-25(15-24(23)18-48-6)50-38(55)32(9-8-14-49-41(47)58)53-43(60)64-44(3,4)5/h10-11,15-17,31-32,48,61H,7-9,12-14,18-21H2,1-6H3,(H,50,55)(H,52,59)(H,53,60)(H3,47,49,58)/t31-,32-,45-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate?

Where does this data come from?

All data for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[4-[[(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]carbamoyloxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 170591226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).