(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide

C47H56ClN5O7 — CID 158018449

About (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide

(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (PubChem CID 158018449) has the molecular formula C47H56ClN5O7 and a molecular weight of 838.45 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
• PubChem CID: 158018449
• Molecular Formula: C47H56ClN5O7
• Molecular Weight: 838.45 g/mol
• Exact Mass: 837.39
• IUPAC Name: (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
• SMILES: CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C47H56ClN5O7/c1-29-23-42(56)45(53(3)47(58)36(7-4-5-18-49)28-41(55)34-9-6-8-33(26-34)32-11-14-37(48)15-12-32)35-13-17-44(60-22-20-51)39(27-35)38-24-31(10-16-43(38)59-21-19-50)25-40(30(2)54)52-46(29)57/h6,8-17,24,26-27,29,36,40,45H,4-5,7,18-23,25,28,49-51H2,1-3H3,(H,52,57)/t29-,36-,40+,45+/m1/s1
• InChIKey: NZUGNHKAONTFRN-KGMGPZTOSA-N
• XLogP: 6.09
• TPSA: 197.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.45
LogP ≤ 5	6.09
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)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide (CID 158018449) is (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide is CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

The InChIKey is NZUGNHKAONTFRN-KGMGPZTOSA-N. The full InChI is InChI=1S/C47H56ClN5O7/c1-29-23-42(56)45(53(3)47(58)36(7-4-5-18-49)28-41(55)34-9-6-8-33(26-34)32-11-14-37(48)15-12-32)35-13-17-44(60-22-20-51)39(27-35)38-24-31(10-16-43(38)59-21-19-50)25-40(30(2)54)52-46(29)57/h6,8-17,24,26-27,29,36,40,45H,4-5,7,18-23,25,28,49-51H2,1-3H3,(H,52,57)/t29-,36-,40+,45+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide?

(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide has a molecular weight of 838.45 g/mol, XLogP of 6.09, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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-[3-(4-chlorophenyl)phenyl]-2-oxoethyl]-N-methylhexanamide is sourced from PubChem (CID 158018449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).