(4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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

C27H29N7O5 — CID 131890670

IUPAC(4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]1NC2=O
InChIInChI=1S/C27H29N7O5/c1-37-22-7-6-17-12-23(22)38-11-10-34-13-18(31-32-34)16-39-24-15-33(14-21(24)30-27(17)36)26(35)9-8-25-28-19-4-2-3-5-20(19)29-25/h2-7,12-13,21,24H,8-11,14-16H2,1H3,(H,28,29)(H,30,36)/t21-,24-/m0/s1
InChIKeyGCUXJOPXXZECQK-URXFXBBRSA-N
MW531.57 g/mol
LogP1.71
Rot. Bonds4

About (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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 131890670) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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 CID131890670
Molecular FormulaC27H29N7O5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name(4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]1NC2=O
InChIInChI=1S/C27H29N7O5/c1-37-22-7-6-17-12-23(22)38-11-10-34-13-18(31-32-34)16-39-24-15-33(14-21(24)30-27(17)36)26(35)9-8-25-28-19-4-2-3-5-20(19)29-25/h2-7,12-13,21,24H,8-11,14-16H2,1H3,(H,28,29)(H,30,36)/t21-,24-/m0/s1
InChIKeyGCUXJOPXXZECQK-URXFXBBRSA-N
XLogP1.71
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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 131890670) is (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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)CCc3nc4ccccc4[nH]3)C[C@@H]1NC2=O.
What is the InChIKey of (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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 GCUXJOPXXZECQK-URXFXBBRSA-N. The full InChI is InChI=1S/C27H29N7O5/c1-37-22-7-6-17-12-23(22)38-11-10-34-13-18(31-32-34)16-39-24-15-33(14-21(24)30-27(17)36)26(35)9-8-25-28-19-4-2-3-5-20(19)29-25/h2-7,12-13,21,24H,8-11,14-16H2,1H3,(H,28,29)(H,30,36)/t21-,24-/m0/s1.
What are the key properties of (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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-[3-(1H-benzimidazol-2-yl)propanoyl]-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 531.57 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[3-(1H-benzimidazol-2-yl)propanoyl]-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 131890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).