(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide

C34H37IN4O3S — CID 68704583

IUPAC(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
SMILESCC(C)C[C@H](/N=C(\N)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OCc1ccc2ccccc2c1.I
InChIInChI=1S/C34H36N4O3S.HI/c1-21(2)17-29(37-32(35)25-13-14-31-28(19-25)36-26-9-5-6-10-30(26)42-31)33(39)38-27-15-16-40-34(27)41-20-22-11-12-23-7-3-4-8-24(23)18-22;/h3-14,18-19,21,27,29,34,36H,15-17,20H2,1-2H3,(H2,35,37)(H,38,39);1H/t27-,29-,34?;/m0./s1
InChIKeyYCGBMDUDBSDSEJ-PQEVNSJTSA-N
MW708.67 g/mol
LogP7.23
Rot. Bonds9

About (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide

(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide (PubChem CID 68704583) has the molecular formula C34H37IN4O3S and a molecular weight of 708.67 g/mol. Its IUPAC name is (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide.

Molecular Properties

Compound Name(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
PubChem CID68704583
Molecular FormulaC34H37IN4O3S
Molecular Weight708.67 g/mol
Exact Mass708.16
IUPAC Name(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
SMILESCC(C)C[C@H](/N=C(\N)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OCc1ccc2ccccc2c1.I
InChIInChI=1S/C34H36N4O3S.HI/c1-21(2)17-29(37-32(35)25-13-14-31-28(19-25)36-26-9-5-6-10-30(26)42-31)33(39)38-27-15-16-40-34(27)41-20-22-11-12-23-7-3-4-8-24(23)18-22;/h3-14,18-19,21,27,29,34,36H,15-17,20H2,1-2H3,(H2,35,37)(H,38,39);1H/t27-,29-,34?;/m0./s1
InChIKeyYCGBMDUDBSDSEJ-PQEVNSJTSA-N
XLogP7.23
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide?
The IUPAC name of (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide (CID 68704583) is (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide.
What is the SMILES notation for (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide?
The canonical SMILES for (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide is CC(C)C[C@H](/N=C(\N)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1OCc1ccc2ccccc2c1.I.
What is the InChIKey of (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide?
The InChIKey is YCGBMDUDBSDSEJ-PQEVNSJTSA-N. The full InChI is InChI=1S/C34H36N4O3S.HI/c1-21(2)17-29(37-32(35)25-13-14-31-28(19-25)36-26-9-5-6-10-30(26)42-31)33(39)38-27-15-16-40-34(27)41-20-22-11-12-23-7-3-4-8-24(23)18-22;/h3-14,18-19,21,27,29,34,36H,15-17,20H2,1-2H3,(H2,35,37)(H,38,39);1H/t27-,29-,34?;/m0./s1.
What are the key properties of (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide?
(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide has a molecular weight of 708.67 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide is sourced from PubChem (CID 68704583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).