(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C48H57ClN8O10 — CID 144964991

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 144964991) has the molecular formula C48H57ClN8O10 and a molecular weight of 941.48 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 144964991
• Molecular Formula: C48H57ClN8O10
• Molecular Weight: 941.48 g/mol
• Exact Mass: 940.39
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(O)N1)C(=O)N1C[C@@H](O)C[C@H]1C(N)=O
• InChI: InChI=1S/C48H57ClN8O10/c1-25-43(62)55-37(45(64)53-26(2)47(66)57-24-33(58)23-38(57)42(51)61)21-27-7-17-39(59)34(20-27)35-22-31(14-18-40(35)60)41(46(65)52-25)56(3)48(67)36(6-4-5-19-50)54-44(63)30-10-8-28(9-11-30)29-12-15-32(49)16-13-29/h7-18,20,22,25-26,33,36-38,41,43,55,58-60,62H,4-6,19,21,23-24,50H2,1-3H3,(H2,51,61)(H,52,65)(H,53,64)(H,54,63)/t25-,26-,33-,36-,37-,38-,41-,43?/m0/s1
• InChIKey: IVORUXICWNSYLA-DJBYZAKTSA-N
• XLogP: 1.80
• TPSA: 289.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 144964991) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(O)N1)C(=O)N1C[C@@H](O)C[C@H]1C(N)=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is IVORUXICWNSYLA-DJBYZAKTSA-N. The full InChI is InChI=1S/C48H57ClN8O10/c1-25-43(62)55-37(45(64)53-26(2)47(66)57-24-33(58)23-38(57)42(51)61)21-27-7-17-39(59)34(20-27)35-22-31(14-18-40(35)60)41(46(65)52-25)56(3)48(67)36(6-4-5-19-50)54-44(63)30-10-8-28(9-11-30)29-12-15-32(49)16-13-29/h7-18,20,22,25-26,33,36-38,41,43,55,58-60,62H,4-6,19,21,23-24,50H2,1-3H3,(H2,51,61)(H,52,65)(H,53,64)(H,54,63)/t25-,26-,33-,36-,37-,38-,41-,43?/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 941.48 g/mol, XLogP of 1.80, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3,10,18-trihydroxy-11-methyl-13-oxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 144964991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).