(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide

C49H51ClN4O8 — CID 159914906

About (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide

(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide (PubChem CID 159914906) has the molecular formula C49H51ClN4O8 and a molecular weight of 859.42 g/mol. Its IUPAC name is (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide
• PubChem CID: 159914906
• Molecular Formula: C49H51ClN4O8
• Molecular Weight: 859.42 g/mol
• Exact Mass: 858.34
• IUPAC Name: (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)CCC(=O)C2=NC=CC2)NC1=O
• InChI: InChI=1S/C49H51ClN4O8/c1-29-24-46(60)47(54(2)49(62)35(6-3-4-22-51)28-45(59)33-11-9-31(10-12-33)32-13-16-36(50)17-14-32)34-15-19-42(56)38(27-34)37-25-30(8-18-41(37)55)26-40(53-48(29)61)44(58)21-20-43(57)39-7-5-23-52-39/h5,8-19,23,25,27,29,35,40,47,55-56H,3-4,6-7,20-22,24,26,28,51H2,1-2H3,(H,53,61)/t29-,35-,40+,47+/m1/s1
• InChIKey: NXQOLSCEKFHNDR-QDFYRXAXSA-N
• XLogP: 7.52
• TPSA: 196.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.42
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide?

The IUPAC name of (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide (CID 159914906) is (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide.

What is the SMILES notation for (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide?

The canonical SMILES for (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)CCC(=O)C2=NC=CC2)NC1=O.

What is the InChIKey of (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide?

The InChIKey is NXQOLSCEKFHNDR-QDFYRXAXSA-N. The full InChI is InChI=1S/C49H51ClN4O8/c1-29-24-46(60)47(54(2)49(62)35(6-3-4-22-51)28-45(59)33-11-9-31(10-12-33)32-13-16-36(50)17-14-32)34-15-19-42(56)38(27-34)37-25-30(8-18-41(37)55)26-40(53-48(29)61)44(58)21-20-43(57)39-7-5-23-52-39/h5,8-19,23,25,27,29,35,40,47,55-56H,3-4,6-7,20-22,24,26,28,51H2,1-2H3,(H,53,61)/t29-,35-,40+,47+/m1/s1.

What are the key properties of (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide?

(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide has a molecular weight of 859.42 g/mol, XLogP of 7.52, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-[4-oxo-4-(3H-pyrrol-2-yl)butanoyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methylhexanamide is sourced from PubChem (CID 159914906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).