(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C29H31N7O5 — CID 131896984

About (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131896984) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• PubChem CID: 131896984
• Molecular Formula: C29H31N7O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• SMILES: COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3c(C4CC4)nc4ccccc43)C[C@@H]1NC2=O
• InChI: InChI=1S/C29H31N7O5/c1-39-24-9-8-19-12-25(24)40-11-10-35-13-20(32-33-35)17-41-26-15-34(14-22(26)31-29(19)38)27(37)16-36-23-5-3-2-4-21(23)30-28(36)18-6-7-18/h2-5,8-9,12-13,18,22,26H,6-7,10-11,14-17H2,1H3,(H,31,38)/t22-,26-/m0/s1
• InChIKey: OAOCYRTZZBOJHQ-NVQXNPDNSA-N
• XLogP: 2.13
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The IUPAC name of (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131896984) is (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

What is the SMILES notation for (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The canonical SMILES for (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3c(C4CC4)nc4ccccc43)C[C@@H]1NC2=O.

What is the InChIKey of (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The InChIKey is OAOCYRTZZBOJHQ-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-39-24-9-8-19-12-25(24)40-11-10-35-13-20(32-33-35)17-41-26-15-34(14-22(26)31-29(19)38)27(37)16-36-23-5-3-2-4-21(23)30-28(36)18-6-7-18/h2-5,8-9,12-13,18,22,26H,6-7,10-11,14-17H2,1H3,(H,31,38)/t22-,26-/m0/s1.

What are the key properties of (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 557.61 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131896984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).