tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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

C60H77N9O10S — CID 155188656

About tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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 155188656) has the molecular formula C60H77N9O10S and a molecular weight of 1116.40 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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: 155188656
• Molecular Formula: C60H77N9O10S
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.55
• IUPAC Name: tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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)C2CCN(c3ccc(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)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H77N9O10S/c1-35-51(80-34-64-35)40-16-12-37(13-17-40)30-62-54(73)47-29-45(70)32-68(47)57(76)52(59(3,4)5)66-53(72)41-24-26-67(27-25-41)44-20-14-38(15-21-44)33-78-36(2)46(22-23-49(61)71)65-55(74)48-28-42-11-9-10-39-18-19-43(56(75)69(48)50(39)42)31-63-58(77)79-60(6,7)8/h9-17,20-21,31,34,36,41,43,45-48,52,70H,18-19,22-30,32-33H2,1-8H3,(H2,61,71)(H,62,73)(H,65,74)(H,66,72)/b63-31+/t36-,43?,45-,46+,47+,48+,52?/m1/s1
• InChIKey: BFXJQVZPLFNXBR-VHPFPUBYSA-N
• XLogP: 6.33
• TPSA: 255.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.40
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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 155188656) is tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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)C2CCN(c3ccc(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)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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 BFXJQVZPLFNXBR-VHPFPUBYSA-N. The full InChI is InChI=1S/C60H77N9O10S/c1-35-51(80-34-64-35)40-16-12-37(13-17-40)30-62-54(73)47-29-45(70)32-68(47)57(76)52(59(3,4)5)66-53(72)41-24-26-67(27-25-41)44-20-14-38(15-21-44)33-78-36(2)46(22-23-49(61)71)65-55(74)48-28-42-11-9-10-39-18-19-43(56(75)69(48)50(39)42)31-63-58(77)79-60(6,7)8/h9-17,20-21,31,34,36,41,43,45-48,52,70H,18-19,22-30,32-33H2,1-8H3,(H2,61,71)(H,62,73)(H,65,74)(H,66,72)/b63-31+/t36-,43?,45-,46+,47+,48+,52?/m1/s1.

What are the key properties of tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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-[4-[[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]carbamoyl]piperidin-1-yl]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 1116.40 g/mol, XLogP of 6.33, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(2S)-2-[[(2R,3S)-6-amino-2-[[4-[4-[[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]carbamoyl]piperidin-1-yl]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 155188656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).