tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C59H77N9O10S — CID 170207742

About tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 170207742) has the molecular formula C59H77N9O10S and a molecular weight of 1104.38 g/mol. Its IUPAC name is tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 170207742
• Molecular Formula: C59H77N9O10S
• Molecular Weight: 1104.38 g/mol
• Exact Mass: 1103.55
• IUPAC Name: tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C59H77N9O10S/c1-33-36(15-11-10-12-20-48(71)66-51(58(4,5)6)56(76)67-31-41(69)30-45(67)53(73)62-34(2)37-21-23-39(24-22-37)50-35(3)61-32-79-50)16-14-19-42(33)63-52(72)43(27-28-47(60)70)64-54(74)46-29-40-18-13-17-38-25-26-44(55(75)68(46)49(38)40)65-57(77)78-59(7,8)9/h13-14,16-19,21-24,32,34,41,43-46,51,69H,10-12,15,20,25-31H2,1-9H3,(H2,60,70)(H,62,73)(H,63,72)(H,64,74)(H,65,77)(H,66,71)/t34-,41+,43-,44-,45?,46-,51+/m0/s1
• InChIKey: ZJFABHJGSMMERW-PXCKDAKXSA-N
• XLogP: 6.39
• TPSA: 271.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.38
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	7
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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 170207742) is tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)c2C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is ZJFABHJGSMMERW-PXCKDAKXSA-N. The full InChI is InChI=1S/C59H77N9O10S/c1-33-36(15-11-10-12-20-48(71)66-51(58(4,5)6)56(76)67-31-41(69)30-45(67)53(73)62-34(2)37-21-23-39(24-22-37)50-35(3)61-32-79-50)16-14-19-42(33)63-52(72)43(27-28-47(60)70)64-54(74)46-29-40-18-13-17-38-25-26-44(55(75)68(46)49(38)40)65-57(77)78-59(7,8)9/h13-14,16-19,21-24,32,34,41,43-46,51,69H,10-12,15,20,25-31H2,1-9H3,(H2,60,70)(H,62,73)(H,63,72)(H,64,74)(H,65,77)(H,66,71)/t34-,41+,43-,44-,45?,46-,51+/m0/s1.

What are the key properties of tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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 1104.38 g/mol, XLogP of 6.39, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-[3-[6-[[(2S)-1-[(4R)-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]-6-oxohexyl]-2-methylanilino]-1,5-dioxopentan-2-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 170207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).