tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate

C61H78N8O10S — CID 155189771

About tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate

tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate (PubChem CID 155189771) has the molecular formula C61H78N8O10S and a molecular weight of 1115.41 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate
• PubChem CID: 155189771
• Molecular Formula: C61H78N8O10S
• Molecular Weight: 1115.41 g/mol
• Exact Mass: 1114.56
• IUPAC Name: tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CC(Cc3ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]4Cc5cccc6c5N4C(=O)C(/C=N/C(=O)OC(C)(C)C)CC6)cc3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H78N8O10S/c1-35-53(80-34-65-35)43-18-16-38(17-19-43)30-63-55(73)48-29-46(70)32-68(48)58(76)54(60(3,4)5)67-51(72)27-41-25-40(26-41)24-37-12-14-39(15-13-37)33-78-36(2)47(22-23-50(62)71)66-56(74)49-28-44-11-9-10-42-20-21-45(57(75)69(49)52(42)44)31-64-59(77)79-61(6,7)8/h9-19,31,34,36,40-41,45-49,54,70H,20-30,32-33H2,1-8H3,(H2,62,71)(H,63,73)(H,66,74)(H,67,72)/b64-31+/t36-,40?,41?,45?,46-,47+,48+,49+,54?/m1/s1
• InChIKey: WYUUYTWSXZVKGZ-VWODBRMTSA-N
• XLogP: 7.07
• TPSA: 252.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.41
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate (CID 155189771) is tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CC(Cc3ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]4Cc5cccc6c5N4C(=O)C(/C=N/C(=O)OC(C)(C)C)CC6)cc3)C2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate?

The InChIKey is WYUUYTWSXZVKGZ-VWODBRMTSA-N. The full InChI is InChI=1S/C61H78N8O10S/c1-35-53(80-34-65-35)43-18-16-38(17-19-43)30-63-55(73)48-29-46(70)32-68(48)58(76)54(60(3,4)5)67-51(72)27-41-25-40(26-41)24-37-12-14-39(15-13-37)33-78-36(2)47(22-23-50(62)71)66-56(74)49-28-44-11-9-10-42-20-21-45(57(75)69(49)52(42)44)31-64-59(77)79-61(6,7)8/h9-19,31,34,36,40-41,45-49,54,70H,20-30,32-33H2,1-8H3,(H2,62,71)(H,63,73)(H,66,74)(H,67,72)/b64-31+/t36-,40?,41?,45?,46-,47+,48+,49+,54?/m1/s1.

What are the key properties of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate?

tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate has a molecular weight of 1115.41 g/mol, XLogP of 7.07, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]methyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methylidene]carbamate is sourced from PubChem (CID 155189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).