(3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid

C59H77BBrN7O11S — CID 174052977

About (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid

(3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid (PubChem CID 174052977) has the molecular formula C59H77BBrN7O11S and a molecular weight of 1183.09 g/mol. Its IUPAC name is (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid
• PubChem CID: 174052977
• Molecular Formula: C59H77BBrN7O11S
• Molecular Weight: 1183.09 g/mol
• Exact Mass: 1181.47
• IUPAC Name: (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CN2[C@H](C(=O)O)CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(OCC2=CCN(C(=O)OCc3ccccc3)CC2)c2nc(Br)cs2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C59H77BBrN7O11S/c1-13-66-44-24-23-40(60-78-58(8,9)59(10,11)79-60)31-42(44)43(49(66)41-21-17-27-62-47(41)37(2)74-12)32-57(6,7)36-68-45(53(70)71)22-18-28-67(68)52(69)48(64-54(72)77-56(3,4)5)50(51-63-46(61)35-80-51)75-33-39-25-29-65(30-26-39)55(73)76-34-38-19-15-14-16-20-38/h14-17,19-21,23-25,27,31,35,37,45,48,50H,13,18,22,26,28-30,32-34,36H2,1-12H3,(H,64,72)(H,70,71)/t37?,45-,48?,50?/m0/s1
• InChIKey: UYWOMORRDWGJQN-ZIPMLDFASA-N
• XLogP: 10.43
• TPSA: 196.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.09
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid (CID 174052977) is (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CN2[C@H](C(=O)O)CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(OCC2=CCN(C(=O)OCc3ccccc3)CC2)c2nc(Br)cs2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid?

The InChIKey is UYWOMORRDWGJQN-ZIPMLDFASA-N. The full InChI is InChI=1S/C59H77BBrN7O11S/c1-13-66-44-24-23-40(60-78-58(8,9)59(10,11)79-60)31-42(44)43(49(66)41-21-17-27-62-47(41)37(2)74-12)32-57(6,7)36-68-45(53(70)71)22-18-28-67(68)52(69)48(64-54(72)77-56(3,4)5)50(51-63-46(61)35-80-51)75-33-39-25-29-65(30-26-39)55(73)76-34-38-19-15-14-16-20-38/h14-17,19-21,23-25,27,31,35,37,45,48,50H,13,18,22,26,28-30,32-34,36H2,1-12H3,(H,64,72)(H,70,71)/t37?,45-,48?,50?/m0/s1.

What are the key properties of (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid?

(3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid has a molecular weight of 1183.09 g/mol, XLogP of 10.43, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174052977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).