(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C26H38FN7O4 — CID 131898747

IUPAC(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)[C@@H](N)C(C)C)CCNC1=O
InChIInChI=1S/C26H38FN7O4/c1-16(2)13-21-25(36)29-8-10-33(26(37)23(28)17(3)4)9-7-19-15-34(32-31-19)11-12-38-22-6-5-18(27)14-20(22)24(35)30-21/h5-6,14-17,21,23H,7-13,28H2,1-4H3,(H,29,36)(H,30,35)/t21-,23+/m1/s1
InChIKeyPXWHOEJYQPQNOF-GGAORHGYSA-N
MW531.63 g/mol
LogP1.12
Rot. Bonds4

About (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131898747) has the molecular formula C26H38FN7O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

Compound Name(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
PubChem CID131898747
Molecular FormulaC26H38FN7O4
Molecular Weight531.63 g/mol
Exact Mass531.30
IUPAC Name(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)[C@@H](N)C(C)C)CCNC1=O
InChIInChI=1S/C26H38FN7O4/c1-16(2)13-21-25(36)29-8-10-33(26(37)23(28)17(3)4)9-7-19-15-34(32-31-19)11-12-38-22-6-5-18(27)14-20(22)24(35)30-21/h5-6,14-17,21,23H,7-13,28H2,1-4H3,(H,29,36)(H,30,35)/t21-,23+/m1/s1
InChIKeyPXWHOEJYQPQNOF-GGAORHGYSA-N
XLogP1.12
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The IUPAC name of (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131898747) is (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.
What is the SMILES notation for (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The canonical SMILES for (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)[C@@H](N)C(C)C)CCNC1=O.
What is the InChIKey of (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The InChIKey is PXWHOEJYQPQNOF-GGAORHGYSA-N. The full InChI is InChI=1S/C26H38FN7O4/c1-16(2)13-21-25(36)29-8-10-33(26(37)23(28)17(3)4)9-7-19-15-34(32-31-19)11-12-38-22-6-5-18(27)14-20(22)24(35)30-21/h5-6,14-17,21,23H,7-13,28H2,1-4H3,(H,29,36)(H,30,35)/t21-,23+/m1/s1.
What are the key properties of (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
(13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 531.63 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-[(2S)-2-amino-3-methylbutanoyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).