(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide

C26H38N4O2 — CID 71064801

IUPAC(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2C[C@]3(CCCCC13)[C@@H]1CN(CCc3ccccc3)C[C@@H]12
InChIInChI=1S/C26H38N4O2/c1-3-21(27-2)24(31)28-23-19-11-7-8-13-26(19)17-30(25(23)32)22-16-29(15-20(22)26)14-12-18-9-5-4-6-10-18/h4-6,9-10,19-23,27H,3,7-8,11-17H2,1-2H3,(H,28,31)/t19?,20-,21+,22+,23+,26+/m1/s1
InChIKeyKEYBHYIVDCWINQ-HGSGMAOVSA-N
MW438.62 g/mol
LogP2.04
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide

(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide (PubChem CID 71064801) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide
PubChem CID71064801
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2C[C@]3(CCCCC13)[C@@H]1CN(CCc3ccccc3)C[C@@H]12
InChIInChI=1S/C26H38N4O2/c1-3-21(27-2)24(31)28-23-19-11-7-8-13-26(19)17-30(25(23)32)22-16-29(15-20(22)26)14-12-18-9-5-4-6-10-18/h4-6,9-10,19-23,27H,3,7-8,11-17H2,1-2H3,(H,28,31)/t19?,20-,21+,22+,23+,26+/m1/s1
InChIKeyKEYBHYIVDCWINQ-HGSGMAOVSA-N
XLogP2.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide (CID 71064801) is (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2C[C@]3(CCCCC13)[C@@H]1CN(CCc3ccccc3)C[C@@H]12.
What is the InChIKey of (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide?
The InChIKey is KEYBHYIVDCWINQ-HGSGMAOVSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-3-21(27-2)24(31)28-23-19-11-7-8-13-26(19)17-30(25(23)32)22-16-29(15-20(22)26)14-12-18-9-5-4-6-10-18/h4-6,9-10,19-23,27H,3,7-8,11-17H2,1-2H3,(H,28,31)/t19?,20-,21+,22+,23+,26+/m1/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide?
(2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide has a molecular weight of 438.62 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(1S,7S,10R,14R)-8-oxo-12-(2-phenylethyl)-9,12-diazatetracyclo[7.5.1.01,6.010,14]pentadecan-7-yl]butanamide is sourced from PubChem (CID 71064801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).