(2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane

C34H50Cl2N4O9 — CID 142312065

About (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane

(2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane (PubChem CID 142312065) has the molecular formula C34H50Cl2N4O9 and a molecular weight of 729.70 g/mol. Its IUPAC name is (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane.

Molecular Properties

• Compound Name: (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane
• PubChem CID: 142312065
• Molecular Formula: C34H50Cl2N4O9
• Molecular Weight: 729.70 g/mol
• Exact Mass: 728.30
• IUPAC Name: (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane
• SMILES: CCl.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)CCCN
• InChI: InChI=1S/C25H31ClN2O6.C8H16N2O3.CH3Cl/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(8(12)13)10(2)7(11)4-3-5-9;1-2/h4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);6H,3-5,9H2,1-2H3,(H,12,13);1H3/b5-4+,15-6+;;/t17?,19?,20?,25-;6-;/m10./s1
• InChIKey: UBJJDDZLFDQGRG-ZGTNZLRNSA-N
• XLogP: 4.40
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane?

The IUPAC name of (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane (CID 142312065) is (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane.

What is the SMILES notation for (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane?

The canonical SMILES for (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane is CCl.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)CCCN.

What is the InChIKey of (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane?

The InChIKey is UBJJDDZLFDQGRG-ZGTNZLRNSA-N. The full InChI is InChI=1S/C25H31ClN2O6.C8H16N2O3.CH3Cl/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(8(12)13)10(2)7(11)4-3-5-9;1-2/h4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);6H,3-5,9H2,1-2H3,(H,12,13);1H3/b5-4+,15-6+;;/t17?,19?,20?,25-;6-;/m10./s1.

What are the key properties of (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane?

(2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane has a molecular weight of 729.70 g/mol, XLogP of 4.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-aminobutanoyl(methyl)amino]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;chloromethane is sourced from PubChem (CID 142312065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).