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

C59H78N8O10S — CID 166012884

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

tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 166012884) has the molecular formula C59H78N8O10S and a molecular weight of 1091.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 166012884
• Molecular Formula: C59H78N8O10S
• Molecular Weight: 1091.39 g/mol
• Exact Mass: 1090.56
• IUPAC Name: tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H78N8O10S/c1-34(39-21-23-41(24-22-39)51-35(2)61-33-78-51)62-53(71)46-30-43(68)31-66(46)56(74)52(58(4,5)6)65-49(70)16-11-10-13-37-17-19-38(20-18-37)32-76-36(3)44(27-28-48(60)69)63-54(72)47-29-42-15-12-14-40-25-26-45(55(73)67(47)50(40)42)64-57(75)77-59(7,8)9/h12,14-15,17-24,33-34,36,43-47,52,68H,10-11,13,16,25-32H2,1-9H3,(H2,60,69)(H,62,71)(H,63,72)(H,64,75)(H,65,70)/t34-,36+,43-,44-,45-,46-,47-,52+/m0/s1
• InChIKey: VRZLWJQHCUJJBJ-BMAAZNHYSA-N
• XLogP: 6.65
• TPSA: 251.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.39
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 166012884) is tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)cc2)C(C)(C)C)cc1.

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

The InChIKey is VRZLWJQHCUJJBJ-BMAAZNHYSA-N. The full InChI is InChI=1S/C59H78N8O10S/c1-34(39-21-23-41(24-22-39)51-35(2)61-33-78-51)62-53(71)46-30-43(68)31-66(46)56(74)52(58(4,5)6)65-49(70)16-11-10-13-37-17-19-38(20-18-37)32-76-36(3)44(27-28-48(60)69)63-54(72)47-29-42-15-12-14-40-25-26-45(55(73)67(47)50(40)42)64-57(75)77-59(7,8)9/h12,14-15,17-24,33-34,36,43-47,52,68H,10-11,13,16,25-32H2,1-9H3,(H2,60,69)(H,62,71)(H,63,72)(H,64,75)(H,65,70)/t34-,36+,43-,44-,45-,46-,47-,52+/m0/s1.

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

tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 1091.39 g/mol, XLogP of 6.65, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 166012884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).