[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate

C31H40N4O6S — CID 11467489

IUPAC[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C31H40N4O6S/c1-17(2)14-24(34-28(37)20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27)30(39)35-25(15-18(3)4)29(38)33-22-12-13-40-31(22)41-19(5)36/h6-11,16-18,22,24-25,31-32H,12-15H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/t22-,24-,25-,31?/m0/s1
InChIKeyBNGWXRGSXSJXMS-ZVUCNBDQSA-N
MW596.75 g/mol
LogP4.36
Rot. Bonds11

About [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate

[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate (PubChem CID 11467489) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate
PubChem CID11467489
Molecular FormulaC31H40N4O6S
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC Name[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C31H40N4O6S/c1-17(2)14-24(34-28(37)20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27)30(39)35-25(15-18(3)4)29(38)33-22-12-13-40-31(22)41-19(5)36/h6-11,16-18,22,24-25,31-32H,12-15H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/t22-,24-,25-,31?/m0/s1
InChIKeyBNGWXRGSXSJXMS-ZVUCNBDQSA-N
XLogP4.36
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate?
The IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate (CID 11467489) is [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate.
What is the SMILES notation for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate?
The canonical SMILES for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate is CC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate?
The InChIKey is BNGWXRGSXSJXMS-ZVUCNBDQSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-17(2)14-24(34-28(37)20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27)30(39)35-25(15-18(3)4)29(38)33-22-12-13-40-31(22)41-19(5)36/h6-11,16-18,22,24-25,31-32H,12-15H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/t22-,24-,25-,31?/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate?
[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate has a molecular weight of 596.75 g/mol, XLogP of 4.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]oxolan-2-yl] acetate is sourced from PubChem (CID 11467489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).