(2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide

C47H55N3O7 — CID 159816448

About (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide

(2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (PubChem CID 159816448) has the molecular formula C47H55N3O7 and a molecular weight of 773.97 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
• PubChem CID: 159816448
• Molecular Formula: C47H55N3O7
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.40
• IUPAC Name: (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C47H55N3O7/c1-5-6-9-31-11-14-33(15-12-31)34-16-18-35(19-17-34)43(54)28-37(10-7-8-23-48)47(57)50(4)45-36-20-22-42(53)39(27-36)38-25-32(13-21-41(38)52)26-40(30(3)51)49-46(56)29(2)24-44(45)55/h11-22,25,27,29,37,40,45,52-53H,5-10,23-24,26,28,48H2,1-4H3,(H,49,56)/t29-,37-,40+,45+/m1/s1
• InChIKey: SMCVZUXSDDVEBD-AKCVWLTCSA-N
• XLogP: 7.52
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (CID 159816448) is (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The InChIKey is SMCVZUXSDDVEBD-AKCVWLTCSA-N. The full InChI is InChI=1S/C47H55N3O7/c1-5-6-9-31-11-14-33(15-12-31)34-16-18-35(19-17-34)43(54)28-37(10-7-8-23-48)47(57)50(4)45-36-20-22-42(53)39(27-36)38-25-32(13-21-41(38)52)26-40(30(3)51)49-46(56)29(2)24-44(45)55/h11-22,25,27,29,37,40,45,52-53H,5-10,23-24,26,28,48H2,1-4H3,(H,49,56)/t29-,37-,40+,45+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

(2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide has a molecular weight of 773.97 g/mol, XLogP of 7.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-8-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide is sourced from PubChem (CID 159816448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).