(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

About (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 142312078) has the molecular formula C36H44BrClN4O9 and a molecular weight of 792.12 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

Compound Name	(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
PubChem CID	142312078
Molecular Formula	C36H44BrClN4O9
Molecular Weight	792.12 g/mol
Exact Mass	790.20
IUPAC Name	(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)CCC1OC1CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c(Br)c1
InChI	InChI=1S/C25H31ClN2O6.C11H13BrN2O3/c1-15-6-4-5-9-25(31)14-17(33-24(30)27-25)13-20-19(34-20)7-8-22(29)28(2)18-11-16(10-15)12-21(32-3)23(18)26;1-6(11(16)17)14(2)10(15)7-3-4-9(13)8(12)5-7/h4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);3-6H,13H2,1-2H3,(H,16,17)/b5-4+,15-6+;/t17?,19?,20?,25-;6-/m10/s1
InChIKey	HWJLCJHPWXRZPJ-YPOKICABSA-N
XLogP	5.46
TPSA	184.26 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 142312078) is (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)CCC1OC1CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c(Br)c1.

What is the InChIKey of (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is HWJLCJHPWXRZPJ-YPOKICABSA-N. The full InChI is InChI=1S/C25H31ClN2O6.C11H13BrN2O3/c1-15-6-4-5-9-25(31)14-17(33-24(30)27-25)13-20-19(34-20)7-8-22(29)28(2)18-11-16(10-15)12-21(32-3)23(18)26;1-6(11(16)17)14(2)10(15)7-3-4-9(13)8(12)5-7/h4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);3-6H,13H2,1-2H3,(H,16,17)/b5-4+,15-6+;/t17?,19?,20?,25-;6-/m10/s1.

What are the key properties of (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 792.12 g/mol, XLogP of 5.46, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 142312078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).