(2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide

C48H75BrN6O11 — CID 58276786

About (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide

(2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide (PubChem CID 58276786) has the molecular formula C48H75BrN6O11 and a molecular weight of 992.06 g/mol. Its IUPAC name is (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 58276786
• Molecular Formula: C48H75BrN6O11
• Molecular Weight: 992.06 g/mol
• Exact Mass: 990.47
• IUPAC Name: (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCCC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)CC2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)C(Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
• InChI: InChI=1S/C48H75BrN6O11/c1-11-15-32(56)25-33(26(3)4)43(59)53-41-29(8)66-48(64)40(27(5)6)52-44(60)36(23-30-17-19-38(65-10)34(49)22-30)54(9)47(63)42(28(7)12-2)55-39(58)20-18-31(46(55)62)24-37(57)35(51-45(41)61)16-13-14-21-50/h17,19,22,26-29,31,33,35-36,39-42,58H,11-16,18,20-21,23-25,50H2,1-10H3,(H,51,61)(H,52,60)(H,53,59)/t28-,29+,31?,33-,35-,36?,39+,40-,41-,42-/m0/s1
• InChIKey: ZKPDEMRSACNSBW-FHIIZQEOSA-N
• XLogP: 3.97
• TPSA: 243.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.06
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
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 (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide (CID 58276786) is (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide is CCCC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)CC2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)C(Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C.

What is the InChIKey of (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is ZKPDEMRSACNSBW-FHIIZQEOSA-N. The full InChI is InChI=1S/C48H75BrN6O11/c1-11-15-32(56)25-33(26(3)4)43(59)53-41-29(8)66-48(64)40(27(5)6)52-44(60)36(23-30-17-19-38(65-10)34(49)22-30)54(9)47(63)42(28(7)12-2)55-39(58)20-18-31(46(55)62)24-37(57)35(51-45(41)61)16-13-14-21-50/h17,19,22,26-29,31,33,35-36,39-42,58H,11-16,18,20-21,23-25,50H2,1-10H3,(H,51,61)(H,52,60)(H,53,59)/t28-,29+,31?,33-,35-,36?,39+,40-,41-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide?

(2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 992.06 g/mol, XLogP of 3.97, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,8S,11R,12S,15S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 58276786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).