(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H62N8O8S — CID 170208155

About (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170208155) has the molecular formula C50H62N8O8S and a molecular weight of 935.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170208155
• Molecular Formula: C50H62N8O8S
• Molecular Weight: 935.16 g/mol
• Exact Mass: 934.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)C[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H62N8O8S/c1-28-44(67-27-54-28)33-13-9-30(10-14-33)24-53-47(63)40-23-37(59)25-57(40)49(65)45(50(3,4)5)56-46(62)34-15-11-31(12-16-34)26-66-29(2)39(19-20-41(52)60)55-42(61)22-36-21-35-8-6-7-32-17-18-38(51)48(64)58(36)43(32)35/h6-16,27,29,36-40,45,59H,17-26,51H2,1-5H3,(H2,52,60)(H,53,63)(H,55,61)(H,56,62)/t29-,36+,37-,38+,39+,40+,45-/m1/s1
• InChIKey: WJICRVCDSVALPM-ZGWMNIOFSA-N
• XLogP: 3.82
• TPSA: 239.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.16
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170208155) is (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)C[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WJICRVCDSVALPM-ZGWMNIOFSA-N. The full InChI is InChI=1S/C50H62N8O8S/c1-28-44(67-27-54-28)33-13-9-30(10-14-33)24-53-47(63)40-23-37(59)25-57(40)49(65)45(50(3,4)5)56-46(62)34-15-11-31(12-16-34)26-66-29(2)39(19-20-41(52)60)55-42(61)22-36-21-35-8-6-7-32-17-18-38(51)48(64)58(36)43(32)35/h6-16,27,29,36-40,45,59H,17-26,51H2,1-5H3,(H2,52,60)(H,53,63)(H,55,61)(H,56,62)/t29-,36+,37-,38+,39+,40+,45-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 935.16 g/mol, XLogP of 3.82, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170208155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).