[(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate

C37H45ClN4O8 — CID 134466150

About [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate (PubChem CID 134466150) has the molecular formula C37H45ClN4O8 and a molecular weight of 709.24 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate
• PubChem CID: 134466150
• Molecular Formula: C37H45ClN4O8
• Molecular Weight: 709.24 g/mol
• Exact Mass: 708.29
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)cc1)[C@@H]1O[C@H]1[C@H](C)[C@@H]1CC(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C37H45ClN4O8/c1-20-9-7-8-10-26-18-28(49-37(46)40-26)21(2)33-34(50-33)30(19-31(43)42(5)27-16-23(15-20)17-29(47-6)32(27)38)48-36(45)22(3)41(4)35(44)24-11-13-25(39)14-12-24/h7-9,11-14,16-17,21-22,26,28,30,33-34H,10,15,18-19,39H2,1-6H3,(H,40,46)/b8-7+,20-9+/t21-,22+,26?,28+,30+,33+,34+/m1/s1
• InChIKey: NKODDOWGCLDROW-DGIOCGCFSA-N
• XLogP: 5.08
• TPSA: 153.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.24
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate (CID 134466150) is [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)cc1)[C@@H]1O[C@H]1[C@H](C)[C@@H]1CC(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate?

The InChIKey is NKODDOWGCLDROW-DGIOCGCFSA-N. The full InChI is InChI=1S/C37H45ClN4O8/c1-20-9-7-8-10-26-18-28(49-37(46)40-26)21(2)33-34(50-33)30(19-31(43)42(5)27-16-23(15-20)17-29(47-6)32(27)38)48-36(45)22(3)41(4)35(44)24-11-13-25(39)14-12-24/h7-9,11-14,16-17,21-22,26,28,30,33-34H,10,15,18-19,39H2,1-6H3,(H,40,46)/b8-7+,20-9+/t21-,22+,26?,28+,30+,33+,34+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate has a molecular weight of 709.24 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E)-11-chloro-12-methoxy-2,9,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(4-aminobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 134466150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).