tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate

C84H116FN11O25 — CID 176799761

About tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate

tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate (PubChem CID 176799761) has the molecular formula C84H116FN11O25 and a molecular weight of 1698.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate
• PubChem CID: 176799761
• Molecular Formula: C84H116FN11O25
• Molecular Weight: 1698.90 g/mol
• Exact Mass: 1697.81
• IUPAC Name: tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC1CC1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CN(CC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C84H116FN11O25/c1-9-84(109)59-43-64-75-57(48-95(64)79(106)58(59)50-119-80(84)107)74-61(18-17-56-53(2)60(85)44-62(92-75)73(56)74)93-78(105)66(42-55-15-16-55)120-52-90-69(99)46-89-76(103)63(41-54-13-11-10-12-14-54)91-70(100)47-88-68(98)45-87-67(97)21-23-110-25-27-112-29-31-114-33-35-116-37-39-118-40-38-117-36-34-115-32-30-113-28-26-111-24-22-86-77(104)65(96-71(101)19-20-72(96)102)49-94(51-82(3,4)5)81(108)121-83(6,7)8/h10-14,19-20,43-44,55,61,63,65-66,109H,9,15-18,21-42,45-52H2,1-8H3,(H,86,104)(H,87,97)(H,88,98)(H,89,103)(H,90,99)(H,91,100)(H,93,105)/t61-,63-,65-,66-,84-/m0/s1
• InChIKey: KKYHHNVQKBWVPZ-JSNGJFPNSA-N
• XLogP: 2.20
• TPSA: 444.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.90
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate (CID 176799761) is tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC1CC1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CN(CC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate?

The InChIKey is KKYHHNVQKBWVPZ-JSNGJFPNSA-N. The full InChI is InChI=1S/C84H116FN11O25/c1-9-84(109)59-43-64-75-57(48-95(64)79(106)58(59)50-119-80(84)107)74-61(18-17-56-53(2)60(85)44-62(92-75)73(56)74)93-78(105)66(42-55-15-16-55)120-52-90-69(99)46-89-76(103)63(41-54-13-11-10-12-14-54)91-70(100)47-88-68(98)45-87-67(97)21-23-110-25-27-112-29-31-114-33-35-116-37-39-118-40-38-117-36-34-115-32-30-113-28-26-111-24-22-86-77(104)65(96-71(101)19-20-72(96)102)49-94(51-82(3,4)5)81(108)121-83(6,7)8/h10-14,19-20,43-44,55,61,63,65-66,109H,9,15-18,21-42,45-52H2,1-8H3,(H,86,104)(H,87,97)(H,88,98)(H,89,103)(H,90,99)(H,91,100)(H,93,105)/t61-,63-,65-,66-,84-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate?

tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate has a molecular weight of 1698.90 g/mol, XLogP of 2.20, 53 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]-N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 176799761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).