tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 118448788) has the molecular formula C47H55FN8O8 and a molecular weight of 879.00 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name	tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID	118448788
Molecular Formula	C47H55FN8O8
Molecular Weight	879.00 g/mol
Exact Mass	878.41
IUPAC Name	tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILES	CCC1CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)CC(=O)OC(C)(C)C)CC3
InChI	InChI=1S/C47H55FN8O8/c1-6-26-12-13-28-29(26)17-36-43-30(23-56(36)46(28)63)42-33(15-14-27-24(2)31(48)18-34(55-43)41(27)42)53-39(59)22-52-45(62)35(16-25-10-8-7-9-11-25)54-38(58)21-50-37(57)20-51-44(61)32(49)19-40(60)64-47(3,4)5/h7-11,17-18,26,32-33,35H,6,12-16,19-23,49H2,1-5H3,(H,50,57)(H,51,61)(H,52,62)(H,53,59)(H,54,58)/t26?,32?,33-,35-/m0/s1
InChIKey	CVRMHNIQXOQWIP-QANWOYKLSA-N
XLogP	2.55
TPSA	232.71 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	15
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Analyze tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 118448788) is tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is CCC1CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)CC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is CVRMHNIQXOQWIP-QANWOYKLSA-N. The full InChI is InChI=1S/C47H55FN8O8/c1-6-26-12-13-28-29(26)17-36-43-30(23-56(36)46(28)63)42-33(15-14-27-24(2)31(48)18-34(55-43)41(27)42)53-39(59)22-52-45(62)35(16-25-10-8-7-9-11-25)54-38(58)21-50-37(57)20-51-44(61)32(49)19-40(60)64-47(3,4)5/h7-11,17-18,26,32-33,35H,6,12-16,19-23,49H2,1-5H3,(H,50,57)(H,51,61)(H,52,62)(H,53,59)(H,54,58)/t26?,32?,33-,35-/m0/s1.

What are the key properties of tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

Where does this data come from?

All data for tert-butyl 3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[(22S)-9-ethyl-17-fluoro-18-methyl-5-oxo-4,14-diazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1,6(10),11,13,15,17,19(23)-heptaen-22-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 118448788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).