(2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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

C52H59ClFN5O8 — CID 157328988

About (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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 157328988) has the molecular formula C52H59ClFN5O8 and a molecular weight of 936.52 g/mol. Its IUPAC name is (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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: 157328988
• Molecular Formula: C52H59ClFN5O8
• Molecular Weight: 936.52 g/mol
• Exact Mass: 935.40
• IUPAC Name: (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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(N)[C@@H]1C[C@H](F)CN1C(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C52H59ClFN5O8/c1-29-21-48(64)49(58(4)52(67)37(7-5-6-20-55)26-46(62)35-11-9-33(10-12-35)34-13-16-38(53)17-14-34)36-15-19-45(61)41(25-36)40-23-32(8-18-44(40)60)24-42(57-50(29)65)47(63)22-30(2)51(66)59-28-39(54)27-43(59)31(3)56/h8-19,23,25,29-30,37,39,42-43,49,60-61H,3,5-7,20-22,24,26-28,55-56H2,1-2,4H3,(H,57,65)/t29-,30-,37-,39+,42+,43+,49+/m1/s1
• InChIKey: DIAMZRQCHOWSCK-MZWLECKESA-N
• XLogP: 7.25
• TPSA: 213.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.52
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
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-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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 157328988) is (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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(N)[C@@H]1C[C@H](F)CN1C(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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 DIAMZRQCHOWSCK-MZWLECKESA-N. The full InChI is InChI=1S/C52H59ClFN5O8/c1-29-21-48(64)49(58(4)52(67)37(7-5-6-20-55)26-46(62)35-11-9-33(10-12-35)34-13-16-38(53)17-14-34)36-15-19-45(61)41(25-36)40-23-32(8-18-44(40)60)24-42(57-50(29)65)47(63)22-30(2)51(66)59-28-39(54)27-43(59)31(3)56/h8-19,23,25,29-30,37,39,42-43,49,60-61H,3,5-7,20-22,24,26-28,55-56H2,1-2,4H3,(H,57,65)/t29-,30-,37-,39+,42+,43+,49+/m1/s1.

What are the key properties of (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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 936.52 g/mol, XLogP of 7.25, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-[(8S,11R,14S)-8-[(3R)-4-[(2S,4S)-2-(1-aminoethenyl)-4-fluoropyrrolidin-1-yl]-3-methyl-4-oxobutanoyl]-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 157328988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).