tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate

tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate (PubChem CID 157273163) has the molecular formula C52H60FN7O12 and a molecular weight of 994.09 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate.

Molecular Properties

Compound Name	tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate
PubChem CID	157273163
Molecular Formula	C52H60FN7O12
Molecular Weight	994.09 g/mol
Exact Mass	993.43
IUPAC Name	tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CN)Cc1ccccc1)CC3
InChI	InChI=1S/C52H60FN7O12/c1-6-52(70)35-20-40-46-33(25-60(40)49(68)34(35)26-71-50(52)69)45-37(14-13-32-27(2)36(53)21-39(58-46)44(32)45)59-48(67)38(15-17-43(65)72-51(3,4)5)57-41(63)16-12-30(61)23-56-47(66)29(18-28-10-8-7-9-11-28)19-31(62)24-55-42(64)22-54/h7-11,20-21,29,37-38,70H,6,12-19,22-26,54H2,1-5H3,(H,55,64)(H,56,66)(H,57,63)(H,59,67)/t29-,37+,38+,52+/m1/s1
InChIKey	ZDCLUFHGOYNUHE-DSICQRCISA-N
XLogP	2.60
TPSA	284.28 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	20
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.09
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Analyze tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate (CID 157273163) is tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CN)Cc1ccccc1)CC3.

What is the InChIKey of tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate?

The InChIKey is ZDCLUFHGOYNUHE-DSICQRCISA-N. The full InChI is InChI=1S/C52H60FN7O12/c1-6-52(70)35-20-40-46-33(25-60(40)49(68)34(35)26-71-50(52)69)45-37(14-13-32-27(2)36(53)21-39(58-46)44(32)45)59-48(67)38(15-17-43(65)72-51(3,4)5)57-41(63)16-12-30(61)23-56-47(66)29(18-28-10-8-7-9-11-28)19-31(62)24-55-42(64)22-54/h7-11,20-21,29,37-38,70H,6,12-19,22-26,54H2,1-5H3,(H,55,64)(H,56,66)(H,57,63)(H,59,67)/t29-,37+,38+,52+/m1/s1.

What are the key properties of tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate?

Where does this data come from?

All data for tert-butyl (4S)-4-[[5-[[(2R)-5-[(2-aminoacetyl)amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-5-[[(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]-5-oxopentanoate is sourced from PubChem (CID 157273163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).