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

C58H77N9O10S — CID 170207547

About tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate

tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate (PubChem CID 170207547) has the molecular formula C58H77N9O10S and a molecular weight of 1092.37 g/mol. Its IUPAC name is tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate
• PubChem CID: 170207547
• Molecular Formula: C58H77N9O10S
• Molecular Weight: 1092.37 g/mol
• Exact Mass: 1091.55
• IUPAC Name: tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)C3CC4=C5C(CC=C4)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N53)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H77N9O10S/c1-34-49(78-33-62-34)39-21-19-36(20-22-39)30-61-52(72)44-29-41(68)32-66(44)55(75)50(57(2,3)4)65-47(70)18-10-8-9-13-35-14-11-15-37(27-35)31-60-51(71)42(25-26-46(59)69)63-53(73)45-28-40-17-12-16-38-23-24-43(54(74)67(45)48(38)40)64-56(76)77-58(5,6)7/h11-12,14-15,17,19-22,27,33,38,41-45,50,68H,8-10,13,16,18,23-26,28-32H2,1-7H3,(H2,59,69)(H,60,71)(H,61,72)(H,63,73)(H,64,76)(H,65,70)/t38?,41-,42+,43+,44+,45?,50-/m1/s1
• InChIKey: PKALBDHMDKBENJ-WSPLALJWSA-N
• XLogP: 5.52
• TPSA: 271.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.37
LogP ≤ 5	5.52
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-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate?

The IUPAC name of tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate (CID 170207547) is tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)C3CC4=C5C(CC=C4)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N53)c2)C(C)(C)C)cc1.

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

The InChIKey is PKALBDHMDKBENJ-WSPLALJWSA-N. The full InChI is InChI=1S/C58H77N9O10S/c1-34-49(78-33-62-34)39-21-19-36(20-22-39)30-61-52(72)44-29-41(68)32-66(44)55(75)50(57(2,3)4)65-47(70)18-10-8-9-13-35-14-11-15-37(27-35)31-60-51(71)42(25-26-46(59)69)63-53(73)45-28-40-17-12-16-38-23-24-43(54(74)67(45)48(38)40)64-56(76)77-58(5,6)7/h11-12,14-15,17,19-22,27,33,38,41-45,50,68H,8-10,13,16,18,23-26,28-32H2,1-7H3,(H2,59,69)(H,60,71)(H,61,72)(H,63,73)(H,64,76)(H,65,70)/t38?,41-,42+,43+,44+,45?,50-/m1/s1.

What are the key properties of tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate?

tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate has a molecular weight of 1092.37 g/mol, XLogP of 5.52, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(11S)-2-[[(2S)-5-amino-1-[[3-[6-[[(2S)-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]-6-oxohexyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5-dien-11-yl]carbamate is sourced from PubChem (CID 170207547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).