tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate

C51H60FN9O12 — CID 118321488

About tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (PubChem CID 118321488) has the molecular formula C51H60FN9O12 and a molecular weight of 1010.09 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 118321488
• Molecular Formula: C51H60FN9O12
• Molecular Weight: 1010.09 g/mol
• Exact Mass: 1009.43
• IUPAC Name: tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C51H60FN9O12/c1-6-51(71)32-20-37-45-30(24-61(37)46(67)31(32)26-72-48(51)69)44-34(15-14-29-27(2)33(52)21-35(59-45)43(29)44)57-40(64)13-10-18-60(25-38(53)62)47(68)36(19-28-11-8-7-9-12-28)58-42(66)23-56-41(65)22-55-39(63)16-17-54-49(70)73-50(3,4)5/h7-9,11-12,20-21,34,36,71H,6,10,13-19,22-26H2,1-5H3,(H2,53,62)(H,54,70)(H,55,63)(H,56,65)(H,57,64)(H,58,66)/t34-,36-,51-/m0/s1
• InChIKey: UBZZFBGCFSVUST-KHWUYIFBSA-N
• XLogP: 1.60
• TPSA: 299.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.09
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate (CID 118321488) is tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

The InChIKey is UBZZFBGCFSVUST-KHWUYIFBSA-N. The full InChI is InChI=1S/C51H60FN9O12/c1-6-51(71)32-20-37-45-30(24-61(37)46(67)31(32)26-72-48(51)69)44-34(15-14-29-27(2)33(52)21-35(59-45)43(29)44)57-40(64)13-10-18-60(25-38(53)62)47(68)36(19-28-11-8-7-9-12-28)58-42(66)23-56-41(65)22-55-39(63)16-17-54-49(70)73-50(3,4)5/h7-9,11-12,20-21,34,36,71H,6,10,13-19,22-26H2,1-5H3,(H2,53,62)(H,54,70)(H,55,63)(H,56,65)(H,57,64)(H,58,66)/t34-,36-,51-/m0/s1.

What are the key properties of tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 1010.09 g/mol, XLogP of 1.60, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)-[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]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118321488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).