(2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide

C51H59ClN4O10S — CID 159605133

About (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide

(2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide (PubChem CID 159605133) has the molecular formula C51H59ClN4O10S and a molecular weight of 955.57 g/mol. Its IUPAC name is (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide
• PubChem CID: 159605133
• Molecular Formula: C51H59ClN4O10S
• Molecular Weight: 955.57 g/mol
• Exact Mass: 954.36
• IUPAC Name: (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide
• SMILES: CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C51H59ClN4O10S/c1-30-24-47(61)48(55(4)51(64)37(8-5-6-22-53)29-67(65,66)39-18-13-35(14-19-39)34-11-16-38(52)17-12-34)36-15-21-45(59)41(28-36)40-26-33(10-20-44(40)58)27-42(54-49(30)62)46(60)25-31(2)50(63)56-23-7-9-43(56)32(3)57/h10-21,26,28,30-31,37,42-43,48,58-59H,5-9,22-25,27,29,53H2,1-4H3,(H,54,62)/t30-,31-,37-,42+,43+,48+/m1/s1
• InChIKey: MLZGEJRRJUWUSF-SCNIYRGHSA-N
• XLogP: 6.62
• TPSA: 221.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide?

The IUPAC name of (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide (CID 159605133) is (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide.

What is the SMILES notation for (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide?

The canonical SMILES for (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide is CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide?

The InChIKey is MLZGEJRRJUWUSF-SCNIYRGHSA-N. The full InChI is InChI=1S/C51H59ClN4O10S/c1-30-24-47(61)48(55(4)51(64)37(8-5-6-22-53)29-67(65,66)39-18-13-35(14-19-39)34-11-16-38(52)17-12-34)36-15-21-45(59)41(28-36)40-26-33(10-20-44(40)58)27-42(54-49(30)62)46(60)25-31(2)50(63)56-23-7-9-43(56)32(3)57/h10-21,26,28,30-31,37,42-43,48,58-59H,5-9,22-25,27,29,53H2,1-4H3,(H,54,62)/t30-,31-,37-,42+,43+,48+/m1/s1.

What are the key properties of (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide?

(2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide has a molecular weight of 955.57 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,11R,14S)-8-[(3R)-4-[(2S)-2-acetylpyrrolidin-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]-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-methylhexanamide is sourced from PubChem (CID 159605133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).