(2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane

C58H80Cl2FN9O15 — CID 145163868

About (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane

(2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane (PubChem CID 145163868) has the molecular formula C58H80Cl2FN9O15 and a molecular weight of 1233.23 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane
• PubChem CID: 145163868
• Molecular Formula: C58H80Cl2FN9O15
• Molecular Weight: 1233.23 g/mol
• Exact Mass: 1231.51
• IUPAC Name: (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane
• SMILES: CCC.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)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1F
• InChI: InChI=1S/C29H38FN7O9.C25H31ClN2O6.C3H8.CH3Cl/c1-17(28(44)45)36(2)27(43)19-10-9-18(15-20(19)30)34-26(42)21(7-6-13-32-29(31)46)35-23(39)16-33-22(38)8-4-3-5-14-37-24(40)11-12-25(37)41;1-15-6-4-5-9-25(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;1-3-2;1-2/h9-12,15,17,21H,3-8,13-14,16H2,1-2H3,(H,33,38)(H,34,42)(H,35,39)(H,44,45)(H3,31,32,46);4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);3H2,1-2H3;1H3/b;5-4+,15-6+;;/t17-,21?;17?,19?,20?,25-;;/m01../s1
• InChIKey: MPBWVUBSLOFJCY-UZCYLSECSA-N
• XLogP: 6.00
• TPSA: 338.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.23
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane?

The IUPAC name of (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane (CID 145163868) is (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane.

What is the SMILES notation for (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane?

The canonical SMILES for (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane is CCC.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)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1F.

What is the InChIKey of (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane?

The InChIKey is MPBWVUBSLOFJCY-UZCYLSECSA-N. The full InChI is InChI=1S/C29H38FN7O9.C25H31ClN2O6.C3H8.CH3Cl/c1-17(28(44)45)36(2)27(43)19-10-9-18(15-20(19)30)34-26(42)21(7-6-13-32-29(31)46)35-23(39)16-33-22(38)8-4-3-5-14-37-24(40)11-12-25(37)41;1-15-6-4-5-9-25(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;1-3-2;1-2/h9-12,15,17,21H,3-8,13-14,16H2,1-2H3,(H,33,38)(H,34,42)(H,35,39)(H,44,45)(H3,31,32,46);4-6,11-12,17,19-20,31H,7-10,13-14H2,1-3H3,(H,27,30);3H2,1-2H3;1H3/b;5-4+,15-6+;;/t17-,21?;17?,19?,20?,25-;;/m01../s1.

What are the key properties of (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane?

(2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane has a molecular weight of 1233.23 g/mol, XLogP of 6.00, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]-2-fluorobenzoyl]-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;chloromethane;propane is sourced from PubChem (CID 145163868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).