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

C46H50Cl2N4O8 — CID 158323986

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

(2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (PubChem CID 158323986) has the molecular formula C46H50Cl2N4O8 and a molecular weight of 857.83 g/mol. Its IUPAC name is (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
• PubChem CID: 158323986
• Molecular Formula: C46H50Cl2N4O8
• Molecular Weight: 857.83 g/mol
• Exact Mass: 856.30
• IUPAC Name: (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-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)CN(C)C(=O)CCl)NC1=O
• InChI: InChI=1S/C46H50Cl2N4O8/c1-27-20-41(56)44(52(3)46(60)33(6-4-5-19-49)24-40(55)31-10-8-29(9-11-31)30-12-15-34(48)16-13-30)32-14-18-39(54)36(23-32)35-21-28(7-17-38(35)53)22-37(50-45(27)59)42(57)26-51(2)43(58)25-47/h7-18,21,23,27,33,37,44,53-54H,4-6,19-20,22,24-26,49H2,1-3H3,(H,50,59)/t27-,33-,37+,44+/m1/s1
• InChIKey: VFRDOVSIBZWXBJ-BDLMLVNQSA-N
• XLogP: 6.51
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.83
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (CID 158323986) is (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

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

The canonical SMILES for (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-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)CN(C)C(=O)CCl)NC1=O.

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

The InChIKey is VFRDOVSIBZWXBJ-BDLMLVNQSA-N. The full InChI is InChI=1S/C46H50Cl2N4O8/c1-27-20-41(56)44(52(3)46(60)33(6-4-5-19-49)24-40(55)31-10-8-29(9-11-31)30-12-15-34(48)16-13-30)32-14-18-39(54)36(23-32)35-21-28(7-17-38(35)53)22-37(50-45(27)59)42(57)26-51(2)43(58)25-47/h7-18,21,23,27,33,37,44,53-54H,4-6,19-20,22,24-26,49H2,1-3H3,(H,50,59)/t27-,33-,37+,44+/m1/s1.

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

(2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide has a molecular weight of 857.83 g/mol, XLogP of 6.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-[(8S,11R,14S)-8-[2-[(2-chloroacetyl)-methylamino]acetyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide is sourced from PubChem (CID 158323986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).